N-methyl-N-(prop-2-en-1-yl)-4-{[(2R)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase ID: 542850
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(NC[C@@H]1NCCC1)c1ccc(C(=O)N(CC=C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-11-19(2)16(20)13-6-8-15(9-7-13)23(21,22)18-12-14-5-4-10-17-14/h3,6-9,14,17-18H,1,4-5,10-12H2,2H3/t14-/m1/s1
• InChIKey: OCEGBVZNUPKVJC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(prop-2-en-1-yl)-4-{[(2R)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-methyl-N-(prop-2-en-1-yl)-4-{[(2R)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• Synonyms: N-allyl-N-methyl-4-({[(2R)-2-pyrrolidinylmethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.606214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2799404
• LogD (pH = 7.4): -1.5024773
• Log P: 0.38804
• Molar Refractivity: 91.0827 cm^3
• Polarizability: 35.576878 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.1
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6