2,3,3-trichloro-N-(2-{[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)prop-2-enamide

• ChemBase ID: 86082
• Molecular Formular: C18H13Cl3N2O5S
• Molecular Mass: 475.73022
• Monoisotopic Mass: 473.96107557
• SMILES: [N+](=O)(c1cc(c2c(c1)COCO2)CSc1ccccc1NC(=O)C(=C(Cl)Cl)Cl)[O-]
• Canonical SMILES: ClC(=C(C(=O)Nc1ccccc1SCc1cc(cc2c1OCOC2)[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C18H13Cl3N2O5S/c19-15(17(20)21)18(24)22-13-3-1-2-4-14(13)29-8-11-6-12(23(25)26)5-10-7-27-9-28-16(10)11/h1-6H,7-9H2,(H,22,24)
• InChIKey: VNCVNJNBDAWROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-(2-{[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-(2-{[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl}phenyl)prop-2-enamide
• Synonyms: N1-(2-{[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thio}phenyl)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00178727
• PubChem SID: 162073198
• PubChem CID: 2797511

CALCULATED PROPERTIES

• Acid pKa: 12.006292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9561076
• LogD (pH = 7.4): 4.9560976
• Log P: 4.9561076
• Molar Refractivity: 126.3758 cm^3
• Polarizability: 43.22421 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true