3-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 241716
• Molecular Formular: C15H16N2O6S2
• Molecular Mass: 384.42734
• Monoisotopic Mass: 384.04497824
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N2O6S2/c16-24(20,21)13-6-4-11(5-7-13)8-9-17-25(22,23)14-3-1-2-12(10-14)15(18)19/h1-7,10,17H,8-9H2,(H,18,19)(H2,16,20,21)
• InChIKey: OZSAETMVUPPNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 3-[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06366662
• PubChem SID: 164297626
• PubChem CID: 2577234

CALCULATED PROPERTIES

• Acid pKa: 3.745396
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6752594
• LogD (pH = 7.4): -2.2080667
• Log P: 1.0797007
• Molar Refractivity: 91.8943 cm^3
• Polarizability: 36.60878 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%