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

• ChemBase ID: 422122
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1cccnc1)NC1CC1
• InChI: InChI=1S/C18H21N3O3S/c22-18(21-16-8-9-16)15-6-1-7-17(12-15)25(23,24)20-11-3-5-14-4-2-10-19-13-14/h1-2,4,6-7,10,12-13,16,20H,3,5,8-9,11H2,(H,21,22)
• InChIKey: LNLYAEWMJUDUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.490393
• LogD (pH = 7.4): 1.5802728
• Log P: 1.5828642
• Molar Refractivity: 96.1106 cm^3
• Polarizability: 37.463978 Å^3
• Polar Surface Area: 88.16 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: 1.51
• LOG S: -1.81
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7