2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile

C22H21ClN4O3S — CID 4667074

IUPAC2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
SMILESCC1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C22H21ClN4O3S/c1-14-12-27(13-15(2)30-14)22-21(25-18-5-3-4-6-19(18)26-22)20(11-24)31(28,29)17-9-7-16(23)8-10-17/h3-10,14-15,20H,12-13H2,1-2H3
InChIKeyBGMBOBFWENOTFP-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile

2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 4667074) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
PubChem CID4667074
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
SMILESCC1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C22H21ClN4O3S/c1-14-12-27(13-15(2)30-14)22-21(25-18-5-3-4-6-19(18)26-22)20(11-24)31(28,29)17-9-7-16(23)8-10-17/h3-10,14-15,20H,12-13H2,1-2H3
InChIKeyBGMBOBFWENOTFP-UHFFFAOYSA-N
XLogP3.94
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.94
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-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile (CID 4667074) is 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile is CC1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is BGMBOBFWENOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-14-12-27(13-15(2)30-14)22-21(25-18-5-3-4-6-19(18)26-22)20(11-24)31(28,29)17-9-7-16(23)8-10-17/h3-10,14-15,20H,12-13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile?
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 456.96 g/mol, XLogP of 3.94, 4 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-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 4667074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).