2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide

• ChemBase ID: 549529
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCc2ccncc2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCCc1ccncc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-23-15-5-4-13(24(17,21)22)11-14(15)16(20)19-8-2-3-12-6-9-18-10-7-12/h4-7,9-11H,2-3,8H2,1H3,(H,19,20)(H2,17,21,22)
• InChIKey: WRDAGUZSNVUKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-methoxy-N-(3-pyridin-4-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6192448
• LogD (pH = 7.4): 0.7336449
• Log P: 0.73595226
• Molar Refractivity: 90.4659 cm^3
• Polarizability: 35.219975 Å^3
• Polar Surface Area: 111.38 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: 0.81
• LOG S: -1.14
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 7