2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

C22H22N4O2S — CID 662247

IUPAC2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H22N4O2S/c1-16-8-7-13-26(15-16)22-21(24-18-11-5-6-12-19(18)25-22)20(14-23)29(27,28)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13,15H2,1H3
InChIKeyWWWHUAIJESDEEB-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.90
Rot. Bonds4

About 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 662247) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID662247
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H22N4O2S/c1-16-8-7-13-26(15-16)22-21(24-18-11-5-6-12-19(18)25-22)20(14-23)29(27,28)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13,15H2,1H3
InChIKeyWWWHUAIJESDEEB-UHFFFAOYSA-N
XLogP3.90
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
CID 70689663
4-[3-(Benzenesulfonyl)quinoxalin-2-yl]morpholine
CID 70691801
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
Ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 661399
2-(3,4-Dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663530
2-(3-Morpholinoquinoxalin-2-yl)-2-(m-tolylsulfonyl)acetonitrile
CID 663584
[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl][(3-methylphenyl)sulfonyl]acetonitrile
CID 664065
2-(3-Methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CID 664808
2-[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
CID 666784
2-(3-Pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
Benzenesulfonyl-[3-(3-methylpyridin-1-ium-1-yl)quinoxalin-2-yl]azanide
CID 1575593

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (CID 662247) is 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is CC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is WWWHUAIJESDEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-8-7-13-26(15-16)22-21(24-18-11-5-6-12-19(18)25-22)20(14-23)29(27,28)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13,15H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 406.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 662247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).