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

• ChemBase ID: 572890
• Molecular Formular: C16H20FN5O3S2
• Molecular Mass: 413.4901032
• Monoisotopic Mass: 413.09915975
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1cc(F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H20FN5O3S2/c17-13-3-1-4-14(11-13)27(24,25)18-5-2-6-22-12-15(19-20-22)16(23)21-7-9-26-10-8-21/h1,3-4,11-12,18H,2,5-10H2
• InChIKey: XLPHDROYIVAQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.355734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8992672
• LogD (pH = 7.4): 0.89508647
• Log P: 0.89932096
• Molar Refractivity: 113.4037 cm^3
• Polarizability: 39.028553 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -4.42
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6