4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase ID: 331599
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(NCC(O)CC)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: CCC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1[nH]ccn1)O
• InChI: InChI=1S/C15H20N4O4S/c1-2-12(20)9-19-24(22,23)13-5-3-11(4-6-13)15(21)18-10-14-16-7-8-17-14/h3-8,12,19-20H,2,9-10H2,1H3,(H,16,17)(H,18,21)
• InChIKey: HZQMJTSZGDJCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide
• Synonyms: 4-{[(2-hydroxybutyl)amino]sulfonyl}-N-(1H-imidazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.887993
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.82787687
• LogD (pH = 7.4): -0.22083576
• Log P: -0.19456604
• Molar Refractivity: 89.2172 cm^3
• Polarizability: 34.755493 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.13
• LOG S: -2.97
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7