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

C23H24N4O3S — CID 664065

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile
SMILESCc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1
InChIInChI=1S/C23H24N4O3S/c1-15-7-6-8-18(11-15)31(28,29)21(12-24)22-23(27-13-16(2)30-17(3)14-27)26-20-10-5-4-9-19(20)25-22/h4-11,16-17,21H,13-14H2,1-3H3
InChIKeyNCBLYQXJQPMSAE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.59
Rot. Bonds4

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

2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile (PubChem CID 664065) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile
PubChem CID664065
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile
SMILESCc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1
InChIInChI=1S/C23H24N4O3S/c1-15-7-6-8-18(11-15)31(28,29)21(12-24)22-23(27-13-16(2)30-17(3)14-27)26-20-10-5-4-9-19(20)25-22/h4-11,16-17,21H,13-14H2,1-3H3
InChIKeyNCBLYQXJQPMSAE-UHFFFAOYSA-N
XLogP3.59
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
4-[3-(Benzenesulfonyl)quinoxalin-2-yl]morpholine
CID 70691801
[(4-Methylphenyl)sulfonyl](3-morpholin-4-ylquinoxalin-2-yl)amine
CID 2305758
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
Ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 661399
2-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247
2-(3,4-Dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663530
2-(3-Morpholinoquinoxalin-2-yl)-2-(m-tolylsulfonyl)acetonitrile
CID 663584
2-(3-Methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CID 664808
2-[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
CID 666784
3-Methyl-N-{3-[(tetrahydro-furan-2-ylmethyl)-amino]-quinoxalin-2-yl}-benzenesulfonamide
CID 3564142
N-[4-[cyano-[3-[2-(4-morpholinyl)ethylamino]-2-quinoxalinyl]methyl]sulfonylphenyl]acetamide
CID 3905965

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile (CID 664065) is 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile is Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)c1.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile?
The InChIKey is NCBLYQXJQPMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15-7-6-8-18(11-15)31(28,29)21(12-24)22-23(27-13-16(2)30-17(3)14-27)26-20-10-5-4-9-19(20)25-22/h4-11,16-17,21H,13-14H2,1-3H3.
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile?
2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3-methylphenyl)sulfonylacetonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.59, 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-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 664065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).