2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

C24H19FN4O2S — CID 42958409

IUPAC2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-16-10-12-18(13-11-16)32(30,31)22(14-26)23-24(27-15-17-6-2-3-7-19(17)25)29-21-9-5-4-8-20(21)28-23/h2-13,22H,15H2,1H3,(H,27,29)
InChIKeyAOZYDOWUPCGTMU-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.73
Rot. Bonds6

About 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 42958409) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID42958409
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-16-10-12-18(13-11-16)32(30,31)22(14-26)23-24(27-15-17-6-2-3-7-19(17)25)29-21-9-5-4-8-20(21)28-23/h2-13,22H,15H2,1H3,(H,27,29)
InChIKeyAOZYDOWUPCGTMU-UHFFFAOYSA-N
XLogP4.73
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
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-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
N-[4-[(R)-cyano-[3-(3-hydroxypropylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2107167
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958397

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (CID 42958409) is 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is AOZYDOWUPCGTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-16-10-12-18(13-11-16)32(30,31)22(14-26)23-24(27-15-17-6-2-3-7-19(17)25)29-21-9-5-4-8-20(21)28-23/h2-13,22H,15H2,1H3,(H,27,29).
What are the key properties of 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 446.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 42958409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).