4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one

C21H28N2O4S — CID 21476311

IUPAC4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1=O
InChIInChI=1S/C21H28N2O4S/c1-15-6-4-5-7-17(15)23-11-10-22(13-19(23)25)28(26,27)14-21-9-8-16(12-18(21)24)20(21,2)3/h4-7,16H,8-14H2,1-3H3
InChIKeyBYEFLIAQEHRNFH-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.37
Rot. Bonds4

About 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one

4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one (PubChem CID 21476311) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one
PubChem CID21476311
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1=O
InChIInChI=1S/C21H28N2O4S/c1-15-6-4-5-7-17(15)23-11-10-22(13-19(23)25)28(26,27)14-21-9-8-16(12-18(21)24)20(21,2)3/h4-7,16H,8-14H2,1-3H3
InChIKeyBYEFLIAQEHRNFH-UHFFFAOYSA-N
XLogP2.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one (CID 21476311) is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1=O.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is BYEFLIAQEHRNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15-6-4-5-7-17(15)23-11-10-22(13-19(23)25)28(26,27)14-21-9-8-16(12-18(21)24)20(21,2)3/h4-7,16H,8-14H2,1-3H3.
What are the key properties of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one?
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 404.53 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 21476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).