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

• ChemBase ID: 837988
• Molecular Formular: C16H20ClN5O3S2
• Molecular Mass: 429.9447
• Monoisotopic Mass: 429.06960921
• SMILES: c1(nnn(c1)CCCNS(=O)(=O)c1c(Cl)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCNS(=O)(=O)c1ccccc1Cl)N1CCSCC1
• InChI: InChI=1S/C16H20ClN5O3S2/c17-13-4-1-2-5-15(13)27(24,25)18-6-3-7-22-12-14(19-20-22)16(23)21-8-10-26-11-9-21/h1-2,4-5,12,18H,3,6-11H2
• InChIKey: ARXCZGDQKWEUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0855665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3605636
• LogD (pH = 7.4): 1.352817
• Log P: 1.3606637
• Molar Refractivity: 117.9921 cm^3
• Polarizability: 41.229916 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: 1.33
• LOG S: -4.37
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6