4-methyl-N-[(1S,2S)-2-(4-methylbenzenesulfonamido)cyclohexyl]benzene-1-sulfonamide

• ChemBase ID: 146580
• Molecular Formular: C20H26N2O4S2
• Molecular Mass: 422.56144
• Monoisotopic Mass: 422.13339932
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O4S2/c1-15-7-11-17(12-8-15)27(23,24)21-19-5-3-4-6-20(19)22-28(25,26)18-13-9-16(2)10-14-18/h7-14,19-22H,3-6H2,1-2H3/t19-,20-/m0/s1
• InChIKey: FIAAGQKYVFEMGC-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(1S,2S)-2-(4-methylbenzenesulfonamido)cyclohexyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[(1S,2S)-2-(4-methylbenzenesulfonamido)cyclohexyl]benzenesulfonamide
• Synonyms: (1S,2S)-(-)-N,N′-Di-p-tosyl-1,2-cyclohexanediamine; (1S,2S)-(-)-N,N′-二对甲苯磺酰基-1,2-环己二胺

Database IDs

• CAS Number: 212555-28-7
• MDL Number: MFCD01863518
• PubChem SID: 162240774; 24871845
• PubChem CID: 15259568

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8749027
• Log P: 3.8756921
• Molar Refractivity: 110.422 cm^3
• Polarizability: 44.333744 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.087693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.875682

PROPERTIES

Physical Property

• Melting Point: 170-173 °C(lit.)
• Optical Rotation: [α]22/D -3°, c = 2.33 in pyridine

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3C6H4SO2NH)2C6H10

DETAILS

Sigma Aldrich - 482765

Packaging
1 g in glass bottle