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

C18H25NO3S — CID 730436

IUPAC1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)c(C)c1
InChIInChI=1S/C18H25NO3S/c1-12-5-6-15(13(2)9-12)19-23(21,22)11-18-8-7-14(10-16(18)20)17(18,3)4/h5-6,9,14,19H,7-8,10-11H2,1-4H3/t14-,18-/m0/s1
InChIKeyGTZRDUKQUNSTLZ-KSSFIOAISA-N
MW335.47 g/mol
LogP3.44
Rot. Bonds4

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

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide (PubChem CID 730436) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
PubChem CID730436
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)c(C)c1
InChIInChI=1S/C18H25NO3S/c1-12-5-6-15(13(2)9-12)19-23(21,22)11-18-8-7-14(10-16(18)20)17(18,3)4/h5-6,9,14,19H,7-8,10-11H2,1-4H3/t14-,18-/m0/s1
InChIKeyGTZRDUKQUNSTLZ-KSSFIOAISA-N
XLogP3.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-ethylphenyl)methanesulfonamide
CID 5268681
N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430867
N-(2-chloro-6-methylphenyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 51058518
N-(2-chloro-4-methylphenyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanamide
CID 86884402
N-(2,3-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430856
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate
CID 18532238

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide (CID 730436) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide is Cc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)c(C)c1.
What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
The InChIKey is GTZRDUKQUNSTLZ-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12-5-6-15(13(2)9-12)19-23(21,22)11-18-8-7-14(10-16(18)20)17(18,3)4/h5-6,9,14,19H,7-8,10-11H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide?
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 730436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).