3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl 2,4,5-trichlorobenzene-1-sulfonate

• ChemBase ID: 82079
• Molecular Formular: C21H22Cl3NO4S
• Molecular Mass: 490.82768
• Monoisotopic Mass: 489.03351223
• SMILES: S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)Oc1cccc(c1)C1(C(=O)N(C)CCCC1)CC
• Canonical SMILES: CCC1(CCCCN(C1=O)C)c1cccc(c1)OS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C21H22Cl3NO4S/c1-3-21(9-4-5-10-25(2)20(21)26)14-7-6-8-15(11-14)29-30(27,28)19-13-17(23)16(22)12-18(19)24/h6-8,11-13H,3-5,9-10H2,1-2H3
• InChIKey: SDCJLYHANDIOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl 2,4,5-trichlorobenzene-1-sulfonate
• IUPAC Traditional name: 3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl 2,4,5-trichlorobenzenesulfonate
• Synonyms: 3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl 2,4,5-trichlorobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00830700
• PubChem SID: 162069198
• PubChem CID: 2778078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2395372
• LogD (pH = 7.4): 6.2395372
• Log P: 6.2395372
• Molar Refractivity: 119.4249 cm^3
• Polarizability: 47.556942 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false