(2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine

• ChemBase ID: 4702
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: [O-][N+](=O)c1ccc(cc1)N1C[C@@H](C)N(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
• InChIKey: SOFGQQQVQZQJFS-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: (2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
• Synonyms: (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

Database IDs

• PubChem SID: 160968134; 99443520
• PubChem CID: 24812720

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.666484
• LogD (pH = 7.4): 4.666484
• Log P: 4.666484
• Molar Refractivity: 114.9673 cm^3
• Polarizability: 43.972374 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.73
• Solubility (Water): 7.84e-03 g/l

DETAILS

DrugBank - DB07049

Drug information: experimental