2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide

• ChemBase ID: 4972
• Molecular Formular: C20H15Cl2N3O5S
• Molecular Mass: 480.3212
• Monoisotopic Mass: 479.01094696
• SMILES: c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(cc(c2o1)c1cnc(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc2nc(oc2c(c1)c1ccc(nc1)OC)NS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
• InChIKey: KOKQLKWXOFRTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide
• Synonyms: 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99443792; 160968404
• PubChem CID: 6102821

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5768223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3774643
• LogD (pH = 7.4): 3.769816
• Log P: 4.408538
• Molar Refractivity: 114.8574 cm^3
• Polarizability: 47.586605 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.46
• LOG S: -4.31
• Solubility (Water): 2.37e-02 g/l

DETAILS

DrugBank - DB07321

Drug information: experimental