N-(prop-2-en-1-yl)-3-{[1-(pyridin-4-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 448346
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(NC(c1ccncc1)CC)c1cc(C(=O)NCC=C)ccc1
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccncc1)CC
• InChI: InChI=1S/C18H21N3O3S/c1-3-10-20-18(22)15-6-5-7-16(13-15)25(23,24)21-17(4-2)14-8-11-19-12-9-14/h3,5-9,11-13,17,21H,1,4,10H2,2H3,(H,20,22)
• InChIKey: YNPCZQZFNPRXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-3-{[1-(pyridin-4-yl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-3-{[1-(pyridin-4-yl)propyl]sulfamoyl}benzamide
• Synonyms: N-allyl-3-{[(1-pyridin-4-ylpropyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8590765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9464692
• LogD (pH = 7.4): 2.0514917
• Log P: 2.054417
• Molar Refractivity: 97.6489 cm^3
• Polarizability: 37.938583 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: 2.0
• LOG S: -2.23
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7