3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one

C19H22N2O3S — CID 110657643

IUPAC3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
SMILESCc1cccc(CS(=O)(=O)N2CCNC(=O)C2c2cccc(C)c2)c1
InChIInChI=1S/C19H22N2O3S/c1-14-5-3-7-16(11-14)13-25(23,24)21-10-9-20-19(22)18(21)17-8-4-6-15(2)12-17/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,20,22)
InChIKeyANWOAZWQJZXMLV-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.31
Rot. Bonds4

About 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one

3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one (PubChem CID 110657643) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
PubChem CID110657643
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
SMILESCc1cccc(CS(=O)(=O)N2CCNC(=O)C2c2cccc(C)c2)c1
InChIInChI=1S/C19H22N2O3S/c1-14-5-3-7-16(11-14)13-25(23,24)21-10-9-20-19(22)18(21)17-8-4-6-15(2)12-17/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,20,22)
InChIKeyANWOAZWQJZXMLV-UHFFFAOYSA-N
XLogP2.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
CID 110657603
4-(3-chloro-4-methylphenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657640
4-(3,4-dichlorophenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657623
4-(5-ethylthiophen-2-yl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657636
2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657677
3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
CID 110656884
4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
CID 63607027
3-phenyl-4-(3-phenylpropylsulfonyl)piperazin-2-one
CID 110419968
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
N,N-dimethyl-4-[2-(3-methylphenyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
CID 110657549
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one?
The IUPAC name of 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one (CID 110657643) is 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one.
What is the SMILES notation for 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one?
The canonical SMILES for 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one is Cc1cccc(CS(=O)(=O)N2CCNC(=O)C2c2cccc(C)c2)c1.
What is the InChIKey of 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one?
The InChIKey is ANWOAZWQJZXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-5-3-7-16(11-14)13-25(23,24)21-10-9-20-19(22)18(21)17-8-4-6-15(2)12-17/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,20,22).
What are the key properties of 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one?
3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one has a molecular weight of 358.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one is sourced from PubChem (CID 110657643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).