N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C18H31NO3S — CID 11917730

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C18H31NO3S/c1-12-6-5-7-15(13(12)2)19-23(21,22)11-18-9-8-14(10-16(18)20)17(18,3)4/h12-15,19H,5-11H2,1-4H3/t12-,13-,14-,15+,18-/m1/s1
InChIKeyHJUGKOUQHCVTRC-ZURLZEQWSA-N
MW341.52 g/mol
LogP3.13
Rot. Bonds4

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 11917730) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID11917730
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C18H31NO3S/c1-12-6-5-7-15(13(12)2)19-23(21,22)11-18-9-8-14(10-16(18)20)17(18,3)4/h12-15,19H,5-11H2,1-4H3/t12-,13-,14-,15+,18-/m1/s1
InChIKeyHJUGKOUQHCVTRC-ZURLZEQWSA-N
XLogP3.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 11917730) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is C[C@@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is HJUGKOUQHCVTRC-ZURLZEQWSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-12-6-5-7-15(13(12)2)19-23(21,22)11-18-9-8-14(10-16(18)20)17(18,3)4/h12-15,19H,5-11H2,1-4H3/t12-,13-,14-,15+,18-/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 341.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 11917730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).