4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one

C22H30N2O4S — CID 21476313

IUPAC4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(C)C1=O
InChIInChI=1S/C22H30N2O4S/c1-15-7-5-6-8-18(15)23-11-12-24(16(2)20(23)26)29(27,28)14-22-10-9-17(13-19(22)25)21(22,3)4/h5-8,16-17H,9-14H2,1-4H3
InChIKeyZGDIADYFTZOMJR-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.76
Rot. Bonds4

About 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one

4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one (PubChem CID 21476313) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
PubChem CID21476313
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(C)C1=O
InChIInChI=1S/C22H30N2O4S/c1-15-7-5-6-8-18(15)23-11-12-24(16(2)20(23)26)29(27,28)14-22-10-9-17(13-19(22)25)21(22,3)4/h5-8,16-17H,9-14H2,1-4H3
InChIKeyZGDIADYFTZOMJR-UHFFFAOYSA-N
XLogP2.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one (CID 21476313) is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-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]-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(C)C1=O.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is ZGDIADYFTZOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15-7-5-6-8-18(15)23-11-12-24(16(2)20(23)26)29(27,28)14-22-10-9-17(13-19(22)25)21(22,3)4/h5-8,16-17H,9-14H2,1-4H3.
What are the key properties of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one?
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 418.56 g/mol, XLogP of 2.76, 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]-3-methyl-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 21476313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).