2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

C22H24N4O2S — CID 42958407

IUPAC2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NC(C)C(C)C)cc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)16(4)24-22-21(25-18-7-5-6-8-19(18)26-22)20(13-23)29(27,28)17-11-9-15(3)10-12-17/h5-12,14,16,20H,1-4H3,(H,24,26)
InChIKeyIRAUCLBUVJSYKU-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.43
Rot. Bonds6

About 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 42958407) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID42958407
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NC(C)C(C)C)cc1
InChIInChI=1S/C22H24N4O2S/c1-14(2)16(4)24-22-21(25-18-7-5-6-8-19(18)26-22)20(13-23)29(27,28)17-11-9-15(3)10-12-17/h5-12,14,16,20H,1-4H3,(H,24,26)
InChIKeyIRAUCLBUVJSYKU-UHFFFAOYSA-N
XLogP4.43
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958397
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 3998468
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
N-[4-[(S)-cyano-[3-(cyclopentylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2101695

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (CID 42958407) is 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NC(C)C(C)C)cc1.
What is the InChIKey of 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is IRAUCLBUVJSYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14(2)16(4)24-22-21(25-18-7-5-6-8-19(18)26-22)20(13-23)29(27,28)17-11-9-15(3)10-12-17/h5-12,14,16,20H,1-4H3,(H,24,26).
What are the key properties of 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 408.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 42958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).