3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 778331
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CN)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc(c1)CN)C(=O)O
• InChI: InChI=1S/C17H20N2O5S/c1-24-6-5-19-25(22,23)16-9-14(8-15(10-16)17(20)21)13-4-2-3-12(7-13)11-18/h2-4,7-10,19H,5-6,11,18H2,1H3,(H,20,21)
• InChIKey: GHBLCTVMSYMRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[3-(aminomethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3'-(aminomethyl)-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6643202
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0811666
• LogD (pH = 7.4): -1.0803998
• Log P: -1.0778296
• Molar Refractivity: 95.0219 cm^3
• Polarizability: 38.45568 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7