5-chloro-3-(4-chloro-3-nitrobenzenesulfonyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole

• ChemBase ID: 81430
• Molecular Formular: C20H14Cl2N2O6S
• Molecular Mass: 481.30596
• Monoisotopic Mass: 479.99496254
• SMILES: N1(S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C(c2ccc(cc2)OC)Oc2c1cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)C1Oc2c(N1S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)cc(cc2)Cl
• InChI: InChI=1S/C20H14Cl2N2O6S/c1-29-14-5-2-12(3-6-14)20-23(18-10-13(21)4-9-19(18)30-20)31(27,28)15-7-8-16(22)17(11-15)24(25)26/h2-11,20H,1H3
• InChIKey: LSKXQBUBBHDQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(4-chloro-3-nitrobenzenesulfonyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-3-(4-chloro-3-nitrobenzenesulfonyl)-2-(4-methoxyphenyl)-2H-1,3-benzoxazole
• Synonyms: 5-chloro-3-[(4-chloro-3-nitrophenyl)sulphonyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD00121609
• PubChem SID: 162068549
• PubChem CID: 2777320

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.3961444
• LogD (pH = 7.4): 5.3961444
• Log P: 5.3961444
• Molar Refractivity: 115.0288 cm^3
• Polarizability: 44.88007 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false