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

• ChemBase ID: 655484
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1n(ccn1)C)CCO)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-8-7-18-16(20)12-21(9-10-22)26(24,25)15-4-2-3-13(11-15)17(23)19-14-5-6-14/h2-4,7-8,11,14,22H,5-6,9-10,12H2,1H3,(H,19,23)
• InChIKey: SKWXEILSEVTHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75810885
• LogD (pH = 7.4): -0.23761545
• Log P: -0.22074679
• Molar Refractivity: 97.279 cm^3
• Polarizability: 37.6227 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: 0.79
• LOG S: -2.63
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7