2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile

C24H26N4O3S — CID 666784

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C24H26N4O3S/c1-15-9-10-19(11-16(15)2)32(29,30)22(12-25)23-24(28-13-17(3)31-18(4)14-28)27-21-8-6-5-7-20(21)26-23/h5-11,17-18,22H,13-14H2,1-4H3
InChIKeyVMDPAZZHRVIKEL-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.90
Rot. Bonds4

About 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile

2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile (PubChem CID 666784) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
PubChem CID666784
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C24H26N4O3S/c1-15-9-10-19(11-16(15)2)32(29,30)22(12-25)23-24(28-13-17(3)31-18(4)14-28)27-21-8-6-5-7-20(21)26-23/h5-11,17-18,22H,13-14H2,1-4H3
InChIKeyVMDPAZZHRVIKEL-UHFFFAOYSA-N
XLogP3.90
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile (CID 666784) is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile?
The InChIKey is VMDPAZZHRVIKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-15-9-10-19(11-16(15)2)32(29,30)22(12-25)23-24(28-13-17(3)31-18(4)14-28)27-21-8-6-5-7-20(21)26-23/h5-11,17-18,22H,13-14H2,1-4H3.
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile?
2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile has a molecular weight of 450.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).