3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 529682
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(C2=CCCCC2)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)C1=CCCCC1
• InChI: InChI=1S/C19H20N2O4S/c22-19(23)16-10-15(14-6-2-1-3-7-14)11-18(12-16)26(24,25)21-13-17-8-4-5-9-20-17/h4-6,8-12,21H,1-3,7,13H2,(H,22,23)
• InChIKey: RBUUYYZXOKGAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(cyclohex-1-en-1-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-cyclohex-1-en-1-yl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5441937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.084842
• LogD (pH = 7.4): -0.40804783
• Log P: 2.0862038
• Molar Refractivity: 99.3439 cm^3
• Polarizability: 38.627132 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -3.57
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5