2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

C20H18N4O3S — CID 3735810

IUPAC2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O3S/c21-14-18(28(25,26)15-6-2-1-3-7-15)19-20(24-10-12-27-13-11-24)23-17-9-5-4-8-16(17)22-19/h1-9,18H,10-13H2
InChIKeyZSMDFXKJRWWJLO-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.50
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (PubChem CID 3735810) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
PubChem CID3735810
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O3S/c21-14-18(28(25,26)15-6-2-1-3-7-15)19-20(24-10-12-27-13-11-24)23-17-9-5-4-8-16(17)22-19/h1-9,18H,10-13H2
InChIKeyZSMDFXKJRWWJLO-UHFFFAOYSA-N
XLogP2.50
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2003282
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 2022000
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 40852282
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
CID 4667074
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 40852303
(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
CID 51455405

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (CID 3735810) is 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is N#CC(c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is ZSMDFXKJRWWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-14-18(28(25,26)15-6-2-1-3-7-15)19-20(24-10-12-27-13-11-24)23-17-9-5-4-8-16(17)22-19/h1-9,18H,10-13H2.
What are the key properties of 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 394.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 3735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).