tert-butyl 2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}propanoate

• ChemBase ID: 187440
• Molecular Formular: C21H32N2O5S
• Molecular Mass: 424.55418
• Monoisotopic Mass: 424.20319313
• SMILES: S(=O)(=O)(NC1(C(=O)NC(C(=O)OC(C)(C)C)C)CCCCC1)c1ccc(cc1)C
• Canonical SMILES: O=C(C(NC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)C)C)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-21(13-7-6-8-14-21)19(25)22-16(2)18(24)28-20(3,4)5/h9-12,16,23H,6-8,13-14H2,1-5H3,(H,22,25)
• InChIKey: IAIWRCIFKMZRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}propanoate
• IUPAC Traditional name: tert-butyl 2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}propanoate

Database IDs

• PubChem SID: 164243350
• PubChem CID: 4221322

CALCULATED PROPERTIES

• Acid pKa: 10.345151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4851043
• LogD (pH = 7.4): 3.4846735
• Log P: 3.4851098
• Molar Refractivity: 111.1645 cm^3
• Polarizability: 44.42859 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds