N-propyl-4-{[3-(pyridin-2-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 818370
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCC)cc1)NCCCc1ncccc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)NCCCc1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-2-12-20-18(22)15-8-10-17(11-9-15)25(23,24)21-14-5-7-16-6-3-4-13-19-16/h3-4,6,8-11,13,21H,2,5,7,12,14H2,1H3,(H,20,22)
• InChIKey: RTHOYMXTMIFPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-4-{[3-(pyridin-2-yl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-propyl-4-{[3-(pyridin-2-yl)propyl]sulfamoyl}benzamide
• Synonyms: N-propyl-4-({[3-(2-pyridinyl)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8231531
• LogD (pH = 7.4): 1.8686966
• Log P: 1.8705459
• Molar Refractivity: 97.7482 cm^3
• Polarizability: 38.18677 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -2.46
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8