N-[2-(1H-imidazol-1-yl)ethyl]-3-[(pyridin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 712377
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)NCCn2cncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)NCCn1ccnc1
• InChI: InChI=1S/C18H19N5O3S/c24-18(21-9-11-23-10-8-19-14-23)15-4-3-6-17(12-15)27(25,26)22-13-16-5-1-2-7-20-16/h1-8,10,12,14,22H,9,11,13H2,(H,21,24)
• InChIKey: YPIKODXEXHXIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(pyridin-2-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-[(pyridin-2-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17625216
• LogD (pH = 7.4): 0.30354676
• Log P: 0.3724685
• Molar Refractivity: 100.9617 cm^3
• Polarizability: 39.09756 Å^3
• Polar Surface Area: 105.98 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: 0.18
• LOG S: -2.17
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7