N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase ID: 435607
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(C3CC3)cnc2)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NCc1cncn1C1CC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(7-8-22)26(24,25)16-4-2-3-13(9-16)17(23)19-11-15-10-18-12-21(15)14-5-6-14/h2-4,9-10,12,14,22H,5-8,11H2,1H3,(H,19,23)
• InChIKey: HKRXRXZHMPGWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(3-cyclopropylimidazol-4-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• Synonyms: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.843579
• LogD (pH = 7.4): -0.40463048
• Log P: -0.37391213
• Molar Refractivity: 97.8295 cm^3
• Polarizability: 37.62157 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -3.29
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7