N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

• ChemBase ID: 475099
• Molecular Formular: C14H19N3O4S2
• Molecular Mass: 357.44836
• Monoisotopic Mass: 357.0816981
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)NCC1(CCNCCC1)O
• Canonical SMILES: OC1(CCNCCC1)CNS(=O)(=O)c1ccc(s1)c1ccon1
• InChI: InChI=1S/C14H19N3O4S2/c18-14(5-1-7-15-8-6-14)10-16-23(19,20)13-3-2-12(22-13)11-4-9-21-17-11/h2-4,9,15-16,18H,1,5-8,10H2
• InChIKey: FFRRNIYHJSTLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-5-(3-isoxazolyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.567905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6246886
• LogD (pH = 7.4): -1.5032825
• Log P: -0.4637334
• Molar Refractivity: 86.3515 cm^3
• Polarizability: 35.616196 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.17
• LOG S: -0.65
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4