(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile

C24H19FN4O2S — CID 39992190

IUPAC(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-16-6-8-17(9-7-16)15-27-24-23(28-20-4-2-3-5-21(20)29-24)22(14-26)32(30,31)19-12-10-18(25)11-13-19/h2-13,22H,15H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyREKFCGYKQSNLPW-JOCHJYFZSA-N
MW446.51 g/mol
LogP4.73
Rot. Bonds6

About (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile

(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile (PubChem CID 39992190) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
PubChem CID39992190
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN4O2S/c1-16-6-8-17(9-7-16)15-27-24-23(28-20-4-2-3-5-21(20)29-24)22(14-26)32(30,31)19-12-10-18(25)11-13-19/h2-13,22H,15H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyREKFCGYKQSNLPW-JOCHJYFZSA-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

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Related Compounds

2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
2-(4-fluorophenyl)sulfonyl-2-[3-(hexylamino)quinoxalin-2-yl]acetonitrile
CID 42958388
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
4-fluoro-N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 1385919
N-[4-[cyano-[3-(2-hydroxyethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 3998468
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292
N-[4-[(R)-cyano-[3-(2-phenylethylamino)quinoxalin-2-yl]methyl]sulfonylphenyl]acetamide
CID 2161095
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 2305772
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
4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 25045627
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile (CID 39992190) is (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile is Cc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile?
The InChIKey is REKFCGYKQSNLPW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-16-6-8-17(9-7-16)15-27-24-23(28-20-4-2-3-5-21(20)29-24)22(14-26)32(30,31)19-12-10-18(25)11-13-19/h2-13,22H,15H2,1H3,(H,27,29)/t22-/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile?
(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile 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 (2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 39992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).