2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile

C13H15N3O3S — CID 79186265

IUPAC2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O3S/c1-10-13(17)15-8-9-16(10)20(18,19)12-4-2-11(3-5-12)6-7-14/h2-5,10H,6,8-9H2,1H3,(H,15,17)
InChIKeyYZVDLIINYDSRFU-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.26
Rot. Bonds3

About 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 79186265) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID79186265
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile
SMILESCC1C(=O)NCCN1S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O3S/c1-10-13(17)15-8-9-16(10)20(18,19)12-4-2-11(3-5-12)6-7-14/h2-5,10H,6,8-9H2,1H3,(H,15,17)
InChIKeyYZVDLIINYDSRFU-UHFFFAOYSA-N
XLogP0.26
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazin-2-one
CID 63606437
4-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzamide
CID 63606240
2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186615
2-(2-methyl-3-oxopiperazin-1-yl)sulfonylacetonitrile
CID 63606088
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203419
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 63361950
3-methyl-4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
CID 63607963
2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606843
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63607350

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile (CID 79186265) is 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile is CC1C(=O)NCCN1S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is YZVDLIINYDSRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-10-13(17)15-8-9-16(10)20(18,19)12-4-2-11(3-5-12)6-7-14/h2-5,10H,6,8-9H2,1H3,(H,15,17).
What are the key properties of 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 293.35 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-3-oxopiperazin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).