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

• ChemBase ID: 146932
• 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-/m1/s1
• InChIKey: FIAAGQKYVFEMGC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143585-47-1
• MDL Number: MFCD01321377
• PubChem SID: 162241124; 24871844
• PubChem CID: 11146322

CALCULATED PROPERTIES

• Acid pKa: 10.087693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.875682
• 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

PROPERTIES

Physical Property

• Melting Point: 170-173 °C(lit.)
• Optical Rotation: [α]23/D +3°, c = 2.33 in pyridine

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (HPLC)
• Linear Formula: (CH3C6H4SO2NH)2C6H10

DETAILS

Sigma Aldrich - 482757

Packaging
1 g in glass bottle