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

C17H23NO3S — CID 3258129

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C17H23NO3S/c1-12-5-4-6-14(9-12)18-22(20,21)11-17-8-7-13(10-15(17)19)16(17,2)3/h4-6,9,13,18H,7-8,10-11H2,1-3H3
InChIKeyNGNDJNAOGXWTSZ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.13
Rot. Bonds4

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

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide (PubChem CID 3258129) 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-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide
PubChem CID3258129
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C17H23NO3S/c1-12-5-4-6-14(9-12)18-22(20,21)11-17-8-7-13(10-15(17)19)16(17,2)3/h4-6,9,13,18H,7-8,10-11H2,1-3H3
InChIKeyNGNDJNAOGXWTSZ-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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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide (CID 3258129) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide is Cc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide?
The InChIKey is NGNDJNAOGXWTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-5-4-6-14(9-12)18-22(20,21)11-17-8-7-13(10-15(17)19)16(17,2)3/h4-6,9,13,18H,7-8,10-11H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-methylphenyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(3-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-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 3258129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).