2,3-dimethyl-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 794589
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C=CC2)C(C)C)cc(c1C)C)N
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C16H22N2O3S/c1-10(2)14-6-5-7-18(14)16(19)13-8-11(3)12(4)15(9-13)22(17,20)21/h5-6,8-10,14H,7H2,1-4H3,(H2,17,20,21)
• InChIKey: ACMIKXMKSYEEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 5-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5638645
• LogD (pH = 7.4): 2.5632277
• Log P: 2.5638728
• Molar Refractivity: 88.9341 cm^3
• Polarizability: 33.898243 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.31
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3