3-(1H-1,3-benzodiazol-1-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 457117
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S(=O)(=O)(c1cc(n2cnc3c2cccc3)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)n1cnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H20N4O4S/c1-21-6-8-22(9-7-21)28(26,27)16-11-14(19(24)25)10-15(12-16)23-13-20-17-4-2-3-5-18(17)23/h2-5,10-13H,6-9H2,1H3,(H,24,25)
• InChIKey: KTZZMUROBXLKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-(1H-benzimidazol-1-yl)-5-[(4-methyl-1-piperazinyl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Log P: -0.41343206
• Molar Refractivity: 115.2197 cm^3
• Polarizability: 42.521404 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5344493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37162852
• LogD (pH = 7.4): -1.3007656

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -4.67
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1