3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 715025
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1ccncc1)N
• Canonical SMILES: O=C(CCc1ccncc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O3S/c17-23(21,22)15-4-1-13(2-5-15)9-12-19-16(20)6-3-14-7-10-18-11-8-14/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,19,20)(H2,17,21,22)
• InChIKey: KBYPCTJWQITKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(pyridin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7572159
• LogD (pH = 7.4): 0.8714711
• Log P: 0.8737889
• Molar Refractivity: 88.0541 cm^3
• Polarizability: 34.724117 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -1.52
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 7