2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile

C22H22N4O2S — CID 663530

IUPAC2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIInChI=1S/C22H22N4O2S/c1-15-9-10-17(13-16(15)2)29(27,28)20(14-23)21-22(26-11-5-6-12-26)25-19-8-4-3-7-18(19)24-21/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyHOWVURCHNARHFC-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.89
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile

2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile (PubChem CID 663530) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
PubChem CID663530
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C
InChIInChI=1S/C22H22N4O2S/c1-15-9-10-17(13-16(15)2)29(27,28)20(14-23)21-22(26-11-5-6-12-26)25-19-8-4-3-7-18(19)24-21/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyHOWVURCHNARHFC-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-dimethyl-N-(3-methylsulfanylquinoxalin-2-yl)benzenesulfonamide
CID 2319163
3-(2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazol-1-yl)propanenitrile
CID 2925354
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
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-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile (CID 663530) is 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is HOWVURCHNARHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-9-10-17(13-16(15)2)29(27,28)20(14-23)21-22(26-11-5-6-12-26)25-19-8-4-3-7-18(19)24-21/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile?
2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 406.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).