N-[(1R,2R)-2-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}cyclohexyl]-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 175002
• Molecular Formular: C24H27N3O4S
• Molecular Mass: 453.55388
• Monoisotopic Mass: 453.17222736
• SMILES: N([C@@H]1CCCC[C@H]1N[C@@H](c1cccc2c1cccc2)C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C[C@H](c1cccc2c1cccc2)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C24H27N3O4S/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)25-23-11-4-5-12-24(23)26-32(30,31)20-15-13-19(14-16-20)27(28)29/h2-3,6-10,13-17,23-26H,4-5,11-12H2,1H3/t17-,23-,24-/m1/s1
• InChIKey: AKVYQGWHLOLELE-UOKFIYJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}cyclohexyl]-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,2R)-2-{[(1R)-1-(naphthalen-1-yl)ethyl]amino}cyclohexyl]-4-nitrobenzenesulfonamide
• Synonyms: N-[(1R,2R)-2-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]cyclohexyl]-4-nitrobenzenesulfonamide; N-[(1R,2R)-2-[[(1R)-1-(1-Naphthyl)ethyl]amino]cyclohexyl]-4-nitrobenzenesulfonamide

Database IDs

• CAS Number: 908598-58-3
• PubChem SID: 164230912
• PubChem CID: 11849515

CALCULATED PROPERTIES

• Acid pKa: 9.693673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8143488
• LogD (pH = 7.4): 3.1418695
• Log P: 4.4470234
• Molar Refractivity: 124.7267 cm^3
• Polarizability: 50.0757 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 50-52°C

Safety Information

• Storage Condition: Refrigerator