4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide

• ChemBase ID: 6102
• Molecular Formular: C19H20ClNO6S
• Molecular Mass: 425.8832
• Monoisotopic Mass: 425.06998605
• SMILES: c1c(ccc(c1)Oc1ccc(cc1)S(=O)(=O)CC1(CCOCC1)C(=O)NO)Cl
• Canonical SMILES: ONC(=O)C1(CCOCC1)CS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
• InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide
• IUPAC Traditional name: 4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide
• Synonyms: 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE

Database IDs

• PubChem SID: 99444961; 160969527
• PubChem CID: 3342298

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.824364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2512267
• LogD (pH = 7.4): 2.2354622
• Log P: 2.2514315
• Molar Refractivity: 104.0198 cm^3
• Polarizability: 41.44057 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -4.57
• Solubility (Water): 1.15e-02 g/l

DETAILS

DrugBank - DB08490

Drug information: experimental