2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

C23H25N5O2S — CID 5200900

IUPAC2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-16-8-9-18(14-17(16)2)31(29,30)21(15-24)22-23(28-12-10-27(3)11-13-28)26-20-7-5-4-6-19(20)25-22/h4-9,14,21H,10-13H2,1-3H3
InChIKeyVCJWZMGNCCUQTN-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.04
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 5200900) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID5200900
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-16-8-9-18(14-17(16)2)31(29,30)21(15-24)22-23(28-12-10-27(3)11-13-28)26-20-7-5-4-6-19(20)25-22/h4-9,14,21H,10-13H2,1-3H3
InChIKeyVCJWZMGNCCUQTN-UHFFFAOYSA-N
XLogP3.04
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile with MolForge

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Related Compounds

N,4-dimethyl-N-(3-methylsulfanylquinoxalin-2-yl)benzenesulfonamide
CID 2319163
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 1932237
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-(3,4-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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (CID 5200900) is 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is VCJWZMGNCCUQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-16-8-9-18(14-17(16)2)31(29,30)21(15-24)22-23(28-12-10-27(3)11-13-28)26-20-7-5-4-6-19(20)25-22/h4-9,14,21H,10-13H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 435.55 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 5200900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).