3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfamoyl]-N-propylbenzamide

• ChemBase ID: 440617
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: S(=O)(=O)(NCc1nc2c([nH]1)cccc2)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O3S/c1-2-10-19-18(23)13-6-5-7-14(11-13)26(24,25)20-12-17-21-15-8-3-4-9-16(15)22-17/h3-9,11,20H,2,10,12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: IBDKKPPDOBAKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfamoyl]-N-propylbenzamide
• IUPAC Traditional name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfamoyl]-N-propylbenzamide
• Synonyms: 3-{[(1H-benzimidazol-2-ylmethyl)amino]sulfonyl}-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.849621
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.719573
• LogD (pH = 7.4): 1.8373601
• Log P: 1.8404971
• Molar Refractivity: 99.2104 cm^3
• Polarizability: 39.705345 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.46
• LOG S: -4.02
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6