N-{[4-({5,9-dithia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl}amino)cyclohexyl]methyl}methanesulfonamide

• ChemBase ID: 128123
• Molecular Formular: C19H25N3O2S3
• Molecular Mass: 423.6157
• Monoisotopic Mass: 423.11089006
• SMILES: O=S(=O)(C)NCC1CCC(CC1)Nc1sc2CCSc3ccccc3c2n1
• Canonical SMILES: CS(=O)(=O)NCC1CCC(CC1)Nc1sc2c(n1)c1ccccc1SCC2
• InChI: InChI=1S/C19H25N3O2S3/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)
• InChIKey: UWSBTSAJZMIHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-({5,9-dithia-3-azatricyclo[8.4.0.0^2,^6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl}amino)cyclohexyl]methyl}methanesulfonamide
• IUPAC Traditional name: N-[(4-{5,9-dithia-3-azatricyclo[8.4.0.0^2,^6]tetradeca-1(14),2(6),3,10,12-pentaen-4-ylamino}cyclohexyl)methyl]methanesulfonamide
• Synonyms: Lu AA-33810; Lu AA-33810

Database IDs

• PubChem SID: 162222437
• PubChem CID: 22254068
• Wikipedia Title: Lu_AA-33810

CALCULATED PROPERTIES

• Acid pKa: 11.414127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.450802
• LogD (pH = 7.4): 3.4534068
• Log P: 3.4534779
• Molar Refractivity: 113.8267 cm^3
• Polarizability: 45.41701 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true