1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:11 UTC FDB001835 Theasaponin E5 Theasaponin e5 is a member of the class of compounds known as benzenesulfonamides. Benzenesulfonamides are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Theasaponin e5 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theasaponin e5 can be found in tea, which makes theasaponin e5 a potential biomarker for the consumption of this food product. (+)-Theasaponin E5 C21H26N2O5S 418.507 418.156242642 2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide 2-(4-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide 876315-04-7 COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1 InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24) ZHMUXSUXNPKJPV-UHFFFAOYSA-N belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aromatic heteromonocyclic compounds Alkyl aryl ethers Anilides Anisoles Azacyclic compounds Benzenesulfonyl compounds Carbonyl compounds Hydrocarbon derivatives Methoxybenzenes N-arylamides Organic oxides Organopnictogen compounds Organosulfonamides Phenoxy compounds Piperidines Secondary carboxylic acid amides Sulfonyls Alkyl aryl ether Anilide Anisole Aromatic heteromonocyclic compound Azacycle Benzenesulfonamide Benzenesulfonyl group Carbonyl group Carboxamide group Carboxylic acid derivative Ether Hydrocarbon derivative Methoxybenzene N-arylamide Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid amide Organosulfonic acid or derivatives Organosulfur compound Phenol ether Phenoxy compound Piperidine Secondary carboxylic acid amide Sulfonyl logp 3.09 ALOGPS logs -4.41 ALOGPS solubility 1.64e-02 g/l ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 12.16 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide ChemAxon average_mass 418.507 ChemAxon mono_mass 418.156242642 ChemAxon smiles COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1 ChemAxon formula C21H26N2O5S ChemAxon inchi InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24) ChemAxon inchikey ZHMUXSUXNPKJPV-UHFFFAOYSA-N ChemAxon polar_surface_area 84.94 ChemAxon refractivity 111.99 ChemAxon polarizability 44.14 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48324 Specdb::MsMs 48325 Specdb::MsMs 48326 Specdb::MsMs 143115 Specdb::MsMs 143116 Specdb::MsMs 143117 Specdb::MsMs 3598684 Specdb::MsMs 3598685 Specdb::MsMs 3598686 Specdb::MsMs 3598687 Specdb::MsMs 3598688 Specdb::MsMs 3598689 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442