2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

C22H22ClN5O2S — CID 3584443

IUPAC2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3
InChIKeyAUSBWWPJNASMSR-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.46
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 3584443) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID3584443
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3
InChIKeyAUSBWWPJNASMSR-UHFFFAOYSA-N
XLogP3.46
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (CID 3584443) is 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is AUSBWWPJNASMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 455.97 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 3584443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).