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

C18H17N3O3S — CID 110657677

IUPAC2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C18H17N3O3S/c1-13-5-4-7-14(11-13)17-18(22)20-9-10-21(17)25(23,24)16-8-3-2-6-15(16)12-19/h2-8,11,17H,9-10H2,1H3,(H,20,22)
InChIKeyAIZPJJMYGLZNME-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.73
Rot. Bonds3

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

2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110657677) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
PubChem CID110657677
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C18H17N3O3S/c1-13-5-4-7-14(11-13)17-18(22)20-9-10-21(17)25(23,24)16-8-3-2-6-15(16)12-19/h2-8,11,17H,9-10H2,1H3,(H,20,22)
InChIKeyAIZPJJMYGLZNME-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-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657321
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
3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
CID 110657643
4-(5-ethylthiophen-2-yl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657636
4-(2-chlorophenyl)sulfonyl-3-phenylpiperazin-2-one
CID 110419985
3-(3-chlorophenyl)-4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-2-one
CID 110656903
4-(5-chloro-2-methoxyphenyl)sulfonyl-3-(3-chlorophenyl)piperazin-2-one
CID 110656949
3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
CID 110656884
2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110638544
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (CID 110657677) is 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is Cc1cccc(C2C(=O)NCCN2S(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is AIZPJJMYGLZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-5-4-7-14(11-13)17-18(22)20-9-10-21(17)25(23,24)16-8-3-2-6-15(16)12-19/h2-8,11,17H,9-10H2,1H3,(H,20,22).
What are the key properties of 2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
2-[2-(3-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-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110657677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).