2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile

C20H19N5O2S — CID 31012765

IUPAC2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H19N5O2S/c1-15-20(23-18-8-4-3-7-17(18)22-15)24-10-12-25(13-11-24)28(26,27)19-9-5-2-6-16(19)14-21/h2-9H,10-13H2,1H3
InChIKeyMYCLZZPTJBGWHG-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 31012765) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID31012765
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H19N5O2S/c1-15-20(23-18-8-4-3-7-17(18)22-15)24-10-12-25(13-11-24)28(26,27)19-9-5-2-6-16(19)14-21/h2-9H,10-13H2,1H3
InChIKeyMYCLZZPTJBGWHG-UHFFFAOYSA-N
XLogP2.32
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 17452952
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31007687
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110643464
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 83286426
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 31012765) is 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MYCLZZPTJBGWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-15-20(23-18-8-4-3-7-17(18)22-15)24-10-12-25(13-11-24)28(26,27)19-9-5-2-6-16(19)14-21/h2-9H,10-13H2,1H3.
What are the key properties of 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 393.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 31012765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).