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

• ChemBase ID: 693267
• Molecular Formular: C13H16F2N2O3S2
• Molecular Mass: 350.4045464
• Monoisotopic Mass: 350.05704082
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)N1CCSCC1)F
• InChI: InChI=1S/C13H16F2N2O3S2/c14-12(15)9-16-22(19,20)11-3-1-10(2-4-11)13(18)17-5-7-21-8-6-17/h1-4,12,16H,5-9H2
• InChIKey: BODMNUJXZPTUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-(thiomorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-(2,2-difluoroethyl)-4-(4-thiomorpholinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92827684
• LogD (pH = 7.4): 0.9157519
• Log P: 0.9284396
• Molar Refractivity: 81.9049 cm^3
• Polarizability: 31.45015 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: 0.51
• LOG S: -2.19
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3