1-(dichloromethyl)-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 81169
• Molecular Formular: C20H19Cl4NOS
• Molecular Mass: 463.24796
• Monoisotopic Mass: 460.99414595
• SMILES: O=C(C1C(c2c(cccc2)C1)C(Cl)Cl)NCCSCc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1CSCCNC(=O)C1Cc2c(C1C(Cl)Cl)cccc2)Cl
• InChI: InChI=1S/C20H19Cl4NOS/c21-16-6-3-7-17(22)15(16)11-27-9-8-25-20(26)14-10-12-4-1-2-5-13(12)18(14)19(23)24/h1-7,14,18-19H,8-11H2,(H,25,26)
• InChIKey: ODWHGOCRXCLUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 1-(dichloromethyl)-N-(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}ethyl)-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N2-{2-[(2,6-dichlorobenzyl)thio]ethyl}-1-(dichloromethyl)indane-2-carboxamide

Database IDs

• MDL Number: MFCD00120717
• PubChem SID: 162068288
• PubChem CID: 2777013

CALCULATED PROPERTIES

• Acid pKa: 12.73864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.0787983
• LogD (pH = 7.4): 6.078797
• Log P: 6.078799
• Molar Refractivity: 117.8559 cm^3
• Polarizability: 45.634583 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false