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96303-88-7 molecular structure
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N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide

ChemBase ID: 131863
Molecular Formular: C22H39NO3S
Molecular Mass: 397.61496
Monoisotopic Mass: 397.26506511
SMILES and InChIs

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-/m1/s1
InChIKey:
UOFKHCXOCUOSKA-NQSCKRDGSA-N

Cite this record

CBID:131863 http://www.chembase.cn/molecule-131863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
IUPAC Traditional name
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methanesulfonamide
Synonyms
(+)-10-Dicyclohexylsulfamoylisoborneol
(1R)-10-(N,N-Dicyclohexylsulfamoyl)isoborneol
(1R)-(+)-Isoborneol-10-sulfonic dicyclohexylamide
1S-exo-N,N-Dicyclohexyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-methanesulfonamide
(+)-N,N-Dicyclohexyl-(1R)-isoborneol-10-sulfonamide
(+)-10-二环己基氨磺酰异冰片
(1R)-(+)-异冰片-10-磺基二环己酰胺
(1R)-10-(N,N-二环己基氨磺酰)异冰片
1S-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-(1R)-异冰片-10-磺酰胺
CAS Number
96303-88-7
MDL Number
MFCD00151335
Beilstein Number
4712057
PubChem SID
162226140
24862670
PubChem CID
13395729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13395729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.632606  H Acceptors
H Donor LogD (pH = 5.5) 3.8900967 
LogD (pH = 7.4) 3.8900967  Log P 3.8900967 
Molar Refractivity 108.8402 cm3 Polarizability 44.26388 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-162 °C expand Show data source
159-162 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +25°, c = 0.8 in ethanol expand Show data source
[α]20/D +26±2°, c = 0.8% in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C22H39NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36657 external link
Other Notes
Chiral auxiliary confering excellent diastereodifferentation in reactions of O-enoyl and enolate derivatives1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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