3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase ID: 629191
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(NC1CC1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H19N3O4S/c22-17(20-15-9-10-15)12-19-26(24,25)16-8-4-5-13(11-16)18(23)21-14-6-2-1-3-7-14/h1-8,11,15,19H,9-10,12H2,(H,20,22)(H,21,23)
• InChIKey: AHIVMYUMNOVFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-phenylbenzamide
• IUPAC Traditional name: 3-[(cyclopropylcarbamoyl)methylsulfamoyl]-N-phenylbenzamide
• Synonyms: 3-({[2-(cyclopropylamino)-2-oxoethyl]amino}sulfonyl)-N-phenylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.255101
• LogD (pH = 7.4): 1.2537081
• Log P: 1.2551187
• Molar Refractivity: 98.6608 cm^3
• Polarizability: 37.934364 Å^3
• Polar Surface Area: 104.37 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: 1.01
• LOG S: -2.79
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6