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

C19H27NO3S — CID 23430819

IUPAC1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C19H27NO3S/c1-5-20(16-8-6-7-14(2)11-16)24(22,23)13-19-10-9-15(12-17(19)21)18(19,3)4/h6-8,11,15H,5,9-10,12-13H2,1-4H3/t15-,19+/m0/s1
InChIKeySAROTQHKPLFUBZ-HNAYVOBHSA-N
MW349.50 g/mol
LogP3.55
Rot. Bonds5

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

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide (PubChem CID 23430819) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
PubChem CID23430819
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C19H27NO3S/c1-5-20(16-8-6-7-14(2)11-16)24(22,23)13-19-10-9-15(12-17(19)21)18(19,3)4/h6-8,11,15H,5,9-10,12-13H2,1-4H3/t15-,19+/m0/s1
InChIKeySAROTQHKPLFUBZ-HNAYVOBHSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methanesulfonate;trimethyl-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]azanium
CID 40527
4-((2-Oxo-3-bornylidene)methyl)-phenyltrimethylammonium methylsulfate
CID 6434451
1-({[4-(4-Ethylphenyl)piperazin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2992694
(7,7-Dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)-N-phenylmethanesulfonamide
CID 386481
methanesulfonate;trimethyl-[4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 132451848
1-[(3,4-dihydro-1(2H)-quinolinylsulfonyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2946664
(4R)-1-(((4-(2-fluorophenyl)piperazin-1-yl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 3782266
7,7-Dimethyl-1-(4-o-tolyl-piperazine-1-sulfonylmethyl)-bicyclo[2.2.1]heptan-2-one
CID 2990213
1-({[4-(2,5-Dimethylphenyl)-1-piperazinyl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 2985716
(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 44570470
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide
CID 155520699
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]methanesulfonamide
CID 155525054

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide?
The IUPAC name of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide (CID 23430819) is 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C.
What is the InChIKey of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide?
The InChIKey is SAROTQHKPLFUBZ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-5-20(16-8-6-7-14(2)11-16)24(22,23)13-19-10-9-15(12-17(19)21)18(19,3)4/h6-8,11,15H,5,9-10,12-13H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide?
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 23430819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).