4-(2-methylpyrrolidine-1-carbonyl)-N-[2-(1H-pyrrol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 516726
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C(CCC2)C)cc1)NCCn1cccc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NCCn1cccc1
• InChI: InChI=1S/C18H23N3O3S/c1-15-5-4-13-21(15)18(22)16-6-8-17(9-7-16)25(23,24)19-10-14-20-11-2-3-12-20/h2-3,6-9,11-12,15,19H,4-5,10,13-14H2,1H3
• InChIKey: NOPVLTSZPFHKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyrrolidine-1-carbonyl)-N-[2-(1H-pyrrol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-methylpyrrolidine-1-carbonyl)-N-[2-(pyrrol-1-yl)ethyl]benzenesulfonamide
• Synonyms: 4-[(2-methyl-1-pyrrolidinyl)carbonyl]-N-[2-(1H-pyrrol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.886142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0285828
• LogD (pH = 7.4): 2.0273447
• Log P: 2.0285985
• Molar Refractivity: 97.6887 cm^3
• Polarizability: 37.91233 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5