N-[1-(morpholin-4-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 580506
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(NC(CN1CCOCC1)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O4S/c1-15(14-20-9-11-25-12-10-20)19-26(23,24)17-6-4-5-16(13-17)18(22)21-7-2-3-8-21/h4-6,13,15,19H,2-3,7-12,14H2,1H3
• InChIKey: IZKNUPCSLTUBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(morpholin-4-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(morpholin-4-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(1-methyl-2-morpholin-4-ylethyl)-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42486054
• LogD (pH = 7.4): 0.7167808
• Log P: 0.7234616
• Molar Refractivity: 101.0378 cm^3
• Polarizability: 39.490345 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.41
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5