Showing Compound Sulfadimidine (FDB010660)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:14 UTC

Update date

2015-07-20 22:34:36 UTC

Primary ID

FDB010660

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulfadimidine

Description

Sulfamethazine, also known as sulfadimidine or SMZ, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Sulfamethazine.

CAS Number

57-68-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin	ChEBI
(p-Aminobenzolsulphonyl)-2-amino-4,6-dimethylpyrimidin	Generator
(P-Aminobenzolsulphonyl)-2-amino-4,6-dimethylpyrimidin	Generator
2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	ChEBI
2-(4-Aminobenzenesulphonamido)-4,6-dimethylpyrimidine	Generator
2-(p-Aminobenzenesulfonamido)-4, 6-dimethylpyrimidine	biospider
2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	ChEBI
2-(p-Aminobenzenesulphonamido)-4,6-dimethylpyrimidine	Generator
2-(P-Aminobenzenesulphonamido)-4,6-dimethylpyrimidine	Generator
2-Sulfanilamido-4,6-dimethylpyrimidine	ChEBI

Showing 1 to 10 of 146 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.65	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.38 m³·mol⁻¹	ChemAxon
Polarizability	28.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H14N4O2S

IUPAC name

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

InChI Identifier

InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

ASWVTGNCAZCNNR-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

Average Molecular Weight

278.33

Monoisotopic Molecular Weight

278.083746402

Classification

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102265 )
pyrimidines (CHEBI:102265 )
sulfonamide antibiotic (CHEBI:102265 )

Ontology

Disposition

Biological location:

Cell and elements:

Extracellular

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	0.19	TAKACS-NOVAK,K ET AL. (1995)
Experimental pKa	7.65
Experimental Water Solubility	at pH 7]
Isoelectric point	Not Available
Mass Composition	C 51.78%; H 5.07%; N 20.13%; O 11.50%; S 11.52%	DFC
Melting Point	Mp 176° (197.8-198.8°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sulfadimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-6920000000-a13c01d2bec3edc41354	Spectrum
Predicted GC-MS	Sulfadimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0pk9-2970000000-abb9e31dc053c1d21884	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0zi0-0590000000-2e8e1e943731aa842e16	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0kmi-0950000000-9e91e580b580594989a0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0920000000-216c25f077b257c6979d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-127b8b6e862f77ce8c13	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0090000000-4841dadd912e95b736ce	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0910000000-fbf298bf77be3c0c7d4a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-92cfb9d3f1565228cb1b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0690000000-6900746badf188ab1500	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0abi-1910000000-5d3d9cc74470d1da9673	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0abc-3900000000-10a72542fb3fce7c8e67	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-05fu-5900000000-0ad8b99c3c478536a01e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0avl-8900000000-d30171fd393f511058d6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0090000000-bf48a8bbb6d06696db15	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0690000000-4789a5291d234b5d0375	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0abi-1910000000-2364d173d7cd8dae0c76	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0abc-3900000000-330131b76908d2b6ec6d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-05fu-6900000000-0437ddca2816d4b382ad	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0603-7900000000-71014d7adacf773403b4	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0190000000-00e6d87c3b30a2c4cb91	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-1950000000-789548469cba1e744cd0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06fr-9500000000-912f06e7583c387fefbe	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-7c8b49420ed82f7767a5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0290000000-66824a2df87f75830773	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-6900000000-4887ad72b8bb59f56122	2016-08-03	View Spectrum