ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate

C24H25N5O4S — CID 661399

IUPACethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N5O4S/c1-3-33-24(30)29-14-12-28(13-15-29)23-22(26-19-6-4-5-7-20(19)27-23)21(16-25)34(31,32)18-10-8-17(2)9-11-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyLGCFWGTVYCAQDI-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.26
Rot. Bonds5

About ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 661399) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID661399
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Nameethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N5O4S/c1-3-33-24(30)29-14-12-28(13-15-29)23-22(26-19-6-4-5-7-20(19)27-23)21(16-25)34(31,32)18-10-8-17(2)9-11-18/h4-11,21H,3,12-15H2,1-2H3
InChIKeyLGCFWGTVYCAQDI-UHFFFAOYSA-N
XLogP3.26
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(4-Methylphenyl)sulfonyl](3-morpholin-4-ylquinoxalin-2-yl)amine
CID 2305758
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
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
N-[4-[cyano-[3-[2-(4-morpholinyl)ethylamino]-2-quinoxalinyl]methyl]sulfonylphenyl]acetamide
CID 3905965
[(3,4-Dimethylphenyl)sulfonyl][3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 5200900
2-(3-Morpholinoquinoxalin-2-yl)-2-(phenylsulfonyl)acetonitrile
CID 3735810
2-(3-(4-Methylpiperazin-1-yl)quinoxalin-2-yl)-2-(phenylsulfonyl)acetonitrile
CID 5226713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate (CID 661399) is ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is LGCFWGTVYCAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-3-33-24(30)29-14-12-28(13-15-29)23-22(26-19-6-4-5-7-20(19)27-23)21(16-25)34(31,32)18-10-8-17(2)9-11-18/h4-11,21H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 661399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).