3-[6-(dimethylamino)pyridin-3-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 522278
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(N(C)C)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)19-25(23,24)15-8-13(7-14(9-15)17(21)22)12-5-6-16(18-10-12)20(3)4/h5-11,19H,1-4H3,(H,21,22)
• InChIKey: JURWSSXJQJLJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[6-(dimethylamino)pyridin-3-yl]-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(isopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6519835
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6246396
• LogD (pH = 7.4): -0.55652016
• Log P: 0.705313
• Molar Refractivity: 97.2576 cm^3
• Polarizability: 38.324627 Å^3
• Polar Surface Area: 99.6 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: 3.26
• LOG S: -4.63
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5