N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 775217
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(NC(C1=CCCCC1)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CC(C1=CCCCC1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c1-15(16-8-3-2-4-9-16)20-25(23,24)18-11-7-10-17(14-18)19(22)21-12-5-6-13-21/h7-8,10-11,14-15,20H,2-6,9,12-13H2,1H3
• InChIKey: HUOBHCGFNUSLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.858713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.709958
• LogD (pH = 7.4): 2.7086396
• Log P: 2.709975
• Molar Refractivity: 100.4622 cm^3
• Polarizability: 38.83751 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.28
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4