N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 517145
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(NC(CN1CCCC1)C)c1cc(C(=O)N(CC=C)C)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)S(=O)(=O)NC(CN1CCCC1)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-10-20(3)18(22)16-8-7-9-17(13-16)25(23,24)19-15(2)14-21-11-5-6-12-21/h4,7-9,13,15,19H,1,5-6,10-12,14H2,2-3H3
• InChIKey: RPGQFAABYWLKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-methyl-N-(prop-2-en-1-yl)-3-{[1-(pyrrolidin-1-yl)propan-2-yl]sulfamoyl}benzamide
• Synonyms: N-allyl-N-methyl-3-{[(1-methyl-2-pyrrolidin-1-ylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5790128
• LogD (pH = 7.4): 1.1444625
• Log P: 1.6732119
• Molar Refractivity: 101.126 cm^3
• Polarizability: 39.251465 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.25
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7