2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile

C18H17N3O3S — CID 110657321

IUPAC2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H17N3O3S/c1-13-6-2-4-8-15(13)17-18(22)20-10-11-21(17)25(23,24)16-9-5-3-7-14(16)12-19/h2-9,17H,10-11H2,1H3,(H,20,22)
InChIKeyCAXDWPICDOQPIN-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.73
Rot. Bonds3

About 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile

2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110657321) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
PubChem CID110657321
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H17N3O3S/c1-13-6-2-4-8-15(13)17-18(22)20-10-11-21(17)25(23,24)16-9-5-3-7-14(16)12-19/h2-9,17H,10-11H2,1H3,(H,20,22)
InChIKeyCAXDWPICDOQPIN-UHFFFAOYSA-N
XLogP1.73
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657677
4-(3,4-dichlorophenyl)sulfonyl-3-(2-methylphenyl)piperazin-2-one
CID 110657267
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one
CID 110657306
4-(4-fluoro-3-methylphenyl)sulfonyl-3-(2-methylphenyl)piperazin-2-one
CID 110657265
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657318
3-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-2-one
CID 110657262
3-(2-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 110657427
4-(2-chlorophenyl)sulfonyl-3-phenylpiperazin-2-one
CID 110419985
2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
3-(2-fluorophenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazin-2-one
CID 110657098
methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2813931
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (CID 110657321) is 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is Cc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CAXDWPICDOQPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-6-2-4-8-15(13)17-18(22)20-10-11-21(17)25(23,24)16-9-5-3-7-14(16)12-19/h2-9,17H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 355.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110657321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).