tert-butyl (3S)-3-methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane-1-carboxylate

• ChemBase ID: 169900
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: [C@@H]1(CN(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCN(C[C@@H]1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-12-6-11-19(13-15(20)2)17(21)24-18(3,4)5/h7-10,15H,6,11-13H2,1-5H3/t15-/m0/s1
• InChIKey: JRBAADPDQAAAGP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane-1-carboxylate
• Synonyms: (3S)-Hexahydro-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-1,4-diazepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; Hexahydro-2-methyl-1-(p-toluenesulfonyl)-4-(t-butoxycarbonyl)-1,4-diazepine

Database IDs

• CAS Number: 1246814-73-2
• PubChem SID: 162264032
• PubChem CID: 71317215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7638495
• LogD (pH = 7.4): 2.7638495
• Log P: 2.7638495
• Molar Refractivity: 98.0852 cm^3
• Polarizability: 38.818672 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethly Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H291045

An intermediate for H-1152 (H011520), a ROCK Inhibitor.