1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-pentylbenzenesulfonyl)-1,4-diazepane

• ChemBase ID: 95243
• Molecular Formular: C22H27ClF3N3O2S
• Molecular Mass: 489.9818896
• Monoisotopic Mass: 489.14646046
• SMILES: S(=O)(=O)(N1CCN(c2ncc(cc2Cl)C(F)(F)F)CCC1)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H27ClF3N3O2S/c1-2-3-4-6-17-7-9-19(10-8-17)32(30,31)29-12-5-11-28(13-14-29)21-20(23)15-18(16-27-21)22(24,25)26/h7-10,15-16H,2-6,11-14H2,1H3
• InChIKey: SPCJTLICVCBRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-pentylbenzenesulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-pentylbenzenesulfonyl)-1,4-diazepane
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(4-pentylphenyl)sulphonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD02179834
• PubChem SID: 162081893
• PubChem CID: 2779446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.970706
• LogD (pH = 7.4): 5.975146
• Log P: 5.9752026
• Molar Refractivity: 121.8036 cm^3
• Polarizability: 46.049603 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful