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

C17H23NO3S — CID 3610832

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-4-6-14(7-5-12)18-22(20,21)11-17-9-8-13(10-15(17)19)16(17,2)3/h4-7,13,18H,8-11H2,1-3H3
InChIKeyMMFXFLKTJGHJGF-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.13
Rot. Bonds4

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

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide (PubChem CID 3610832) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide
PubChem CID3610832
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C17H23NO3S/c1-12-4-6-14(7-5-12)18-22(20,21)11-17-9-8-13(10-15(17)19)16(17,2)3/h4-7,13,18H,8-11H2,1-3H3
InChIKeyMMFXFLKTJGHJGF-UHFFFAOYSA-N
XLogP3.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-phenylmethanesulfonamide
CID 386481
N-cyclohexyl-4-[(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
CID 4279280
3-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53320229
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
4-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322881
3-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322882
3-({[(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)benzenesulfonamide
CID 2813170
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-phenylmethanesulfonamide
CID 1537022
1-((((3-Fluorophenyl)amino)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 3258767
1-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3365068
N-(3-chloro-4-fluorophenyl)-1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonamide
CID 3672698
1-({[(4-Fluorophenyl)amino]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 4231969

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide (CID 3610832) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide is Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide?
The InChIKey is MMFXFLKTJGHJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-4-6-14(7-5-12)18-22(20,21)11-17-9-8-13(10-15(17)19)16(17,2)3/h4-7,13,18H,8-11H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide has a molecular weight of 321.44 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 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 3610832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).