4-[(cyclopropylmethyl)sulfamoyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 676095
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NCC1CC1)c1ccc(C(=O)N(Cc2n(ccn2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)NCC1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O3S/c1-20-10-9-18-16(20)12-21(2)17(22)14-5-7-15(8-6-14)25(23,24)19-11-13-3-4-13/h5-10,13,19H,3-4,11-12H2,1-2H3
• InChIKey: JCONSTDAJBENDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylmethyl)sulfamoyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(cyclopropylmethylsulfamoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
• Synonyms: 4-{[(cyclopropylmethyl)amino]sulfonyl}-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.43
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.33

JChem

• Molar Refractivity: 95.7175 cm^3
• Polarizability: 36.9645 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.890078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23562837
• LogD (pH = 7.4): 0.76545405
• Log P: 0.784368