4-methoxy-3-{methyl[2-(pyridin-3-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 228729
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N(CCc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(CCc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C16H18N2O5S/c1-18(9-7-12-4-3-8-17-11-12)24(21,22)15-10-13(16(19)20)5-6-14(15)23-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,20)
• InChIKey: RQNJQLWJKRZYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{methyl[2-(pyridin-3-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-{methyl[2-(pyridin-3-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 4-Methoxy-3-[methyl-(2-pyridin-3-yl-ethyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03966885
• PubChem SID: 164284639
• PubChem CID: 2392315

CALCULATED PROPERTIES

• Acid pKa: 4.0018415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06685116
• LogD (pH = 7.4): -1.7000017
• Log P: 0.44003743
• Molar Refractivity: 88.9394 cm^3
• Polarizability: 34.732952 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%