7-({6-chloro-10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(2H12)heptanenitrile

• ChemBase ID: 165507
• Molecular Formular: C21H24ClN3O2S
• Molecular Mass: 417.95216
• Monoisotopic Mass: 417.1277757
• SMILES: C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCCCC#N
• Canonical SMILES: N#CCCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C
• InChI: InChI=1S/C21H24ClN3O2S/c1-25-19-10-6-5-9-17(19)21(24-14-8-4-2-3-7-13-23)18-12-11-16(22)15-20(18)28(25,26)27/h5-6,9-12,15,21,24H,2-4,7-8,14H2,1H3
• InChIKey: BAZXSPFVNLBJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(^2H₁₂)heptanenitrile
• IUPAC Traditional name: 7-({6-chloro-10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)(^2H₁₂)heptanenitrile
• Synonyms: 7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-1-Heptanenitrile; Decarboxy Tianeptine-d12 Nitrile

Database IDs

• CAS Number: 1216525-46-0
• PubChem SID: 162259640
• PubChem CID: 46780571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.538304
• LogD (pH = 7.4): 3.2723448
• Log P: 4.053287
• Molar Refractivity: 112.3858 cm^3
• Polarizability: 44.262486 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - D221602

Intermediate in the preparation of labelled Tianeptine