S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido

• ChemBase ID: 741195
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C17H23N3O4S/c21-16(19-9-1-2-10-19)7-8-18-25(23,24)15-6-3-5-14(13-15)17(22)20-11-4-12-20/h3,5-6,13,18H,1-2,4,7-12H2
• InChIKey: WKYRNELSQBOKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• IUPAC Traditional name: S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24943323
• LogD (pH = 7.4): -0.25068846
• Log P: -0.2494171
• Molar Refractivity: 94.8214 cm^3
• Polarizability: 36.670883 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.94
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5