3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

• ChemBase ID: 561677
• Molecular Formular: C13H15F3N2O3S2
• Molecular Mass: 368.3950096
• Monoisotopic Mass: 368.04761901
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C13H15F3N2O3S2/c14-13(15,16)9-17-23(20,21)11-3-1-2-10(8-11)12(19)18-4-6-22-7-5-18/h1-3,8,17H,4-7,9H2
• InChIKey: MCXQKDKFXGDESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• Synonyms: 3-(thiomorpholin-4-ylcarbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.353015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4166607
• LogD (pH = 7.4): 1.3768035
• Log P: 1.4172001
• Molar Refractivity: 82.7946 cm^3
• Polarizability: 31.316534 Å^3
• Polar Surface Area: 66.48 Å^2