N-methyl-3-{[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 475389
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(NC(C1=CCCN(C1)C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NC(C1=CCCN(C1)C)C
• InChI: InChI=1S/C16H23N3O3S/c1-12(14-7-5-9-19(3)11-14)18-23(21,22)15-8-4-6-13(10-15)16(20)17-2/h4,6-8,10,12,18H,5,9,11H2,1-3H3,(H,17,20)
• InChIKey: JBLILCBDBCFQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-methyl-3-{[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-methyl-3-({[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5490606
• LogD (pH = 7.4): 0.14808281
• Log P: 0.6095326
• Molar Refractivity: 92.3946 cm^3
• Polarizability: 35.576584 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.32
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4