N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 719919
• Molecular Formular: C17H20F3N5O4S2
• Molecular Mass: 479.4970096
• Monoisotopic Mass: 479.09088081
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNS(=O)(=O)c1ccc(cc1)OC(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C17H20F3N5O4S2/c18-17(19,20)29-13-2-4-14(5-3-13)31(27,28)21-6-1-7-25-12-15(22-23-25)16(26)24-8-10-30-11-9-24/h2-5,12,21H,1,6-11H2
• InChIKey: RKBJWWLHLAXNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-4-(trifluoromethoxy)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.295525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1877244
• LogD (pH = 7.4): 2.1872416
• Log P: 2.1877306
• Molar Refractivity: 116.2576 cm^3
• Polarizability: 41.304165 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.0
• LOG S: -5.18
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 7