(−)-N,N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide - ≥98% , CAS No.99295-72-4

CAS: 99295-72-4 Cat. No.: N472691 Molecular Weight: 397.61 EC Number: 622-290-3

GRADE & PURITY ≥98%

Synonyms

(-)-10-Dicyclohexylsulfamoyl-d-isoborneo l,98% | (-)-N,N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide, 98% | PD159903 | SCHEMBL9898859 | DTXSID20456409 | (-)-N,N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide | N,N-dicyclohexyl-1-[(1R,2S,4S)-2-hydroxy-7,7-dim

Storage

Room temperature

Specifications

Synonyms

(-)-10-Dicyclohexylsulfamoyl-d-isoborneo l, 98% | (-)-N, N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide, 98% | PD159903 | SCHEMBL9898859 | DTXSID20456409 | (-)-N, N-Dicyclohexyl-(1S)-isoborneol-10-sulfonamide | N, N-dicyclohexyl-1-[(1R, 2S, 4S)-2-hydroxy-7, 7-dim

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CCC1(C(C2)O)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)C
• IUPAC Name: N,N-dicyclohexyl-1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
• InChIKey: UOFKHCXOCUOSKA-XJABCFGWSA-N
• 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
• Isomeric SMILES: CC1([C@H]2CC[C@@]1([C@H](C2)O)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)C
• WGK Germany: 3
• Molecular Weight: 397.61
• Reaxy-Rn: 3655787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3655787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bornane monoterpenoid - Bicyclic monoterpenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Cyclic alcohol - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Secondary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 397.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 397.265 Da
• Monoisotopic Mass: 397.265 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1