N,N-dicyclohexyl-1-[(1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase ID: 145020
• Molecular Formular: C22H39NO3S
• Molecular Mass: 397.61496
• Monoisotopic Mass: 397.26506511
• SMILES: CC1([C@H]2CC[C@@]1([C@H](C2)O)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C
• Canonical SMILES: O[C@H]1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)(C)C
• InChI: InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: UOFKHCXOCUOSKA-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-1-[(1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC Traditional name: N,N-dicyclohexyl-1-[(1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• Synonyms: (-)-10-Dicyclohexylsulfamoyl-D-isoborneol; (-)-N,N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide; (1S)-(-)-Isoborneol-10-sulfonic dicyclohexylamide; (1S)-10-(N,N-Dicyclohexylsulfamoyl)isoborneol; 1R-exo-N,N-Dicyclohexyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-methanesulfonamide; (-)-N,N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide; (-)-10-二环己基氨磺酰-D-异冰片; (-)-N,N-二环己基-(1S)-异冰片-10-磺酰胺; (1S)-(-)-异冰片-10-磺基二环己酰胺; (1S)-10-(N,N-二环己基氨磺酰)异冰片; 1R-外型-N,N-二环己基-2-羟基-7,7-二甲基二环[2.2.1]庚烷-1-甲烷磺酰胺; (-)-N,N-二环己基-(1S)-异冰片-10-磺酰胺

Database IDs

• CAS Number: 99295-72-4
• MDL Number: MFCD00151334
• PubChem SID: 162239230; 24857917
• PubChem CID: 11133074

CALCULATED PROPERTIES

• Acid pKa: 14.632606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8900967
• LogD (pH = 7.4): 3.8900967
• Log P: 3.8900967
• Molar Refractivity: 108.8402 cm^3
• Polarizability: 44.26388 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-164 °C(lit.)
• Optical Rotation: [α]20/D -25°, c = 0.76 in ethanol

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%
• Empirical Formula (Hill Notation): C22H39NO3S

DETAILS

Sigma Aldrich - 297658

Packaging
1 g in glass bottle