2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile

C21H21N3O2S2 — CID 42894575

IUPAC2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SCC(C)C)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)13-27-21-20(23-17-6-4-5-7-18(17)24-21)19(12-22)28(25,26)16-10-8-15(3)9-11-16/h4-11,14,19H,13H2,1-3H3
InChIKeyDDFZLADEHKUEFM-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile

2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile (PubChem CID 42894575) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
PubChem CID42894575
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SCC(C)C)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)13-27-21-20(23-17-6-4-5-7-18(17)24-21)19(12-22)28(25,26)16-10-8-15(3)9-11-16/h4-11,14,19H,13H2,1-3H3
InChIKeyDDFZLADEHKUEFM-UHFFFAOYSA-N
XLogP4.72
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958397
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
(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
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
2-[3-[(2-fluorophenyl)methylamino]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958409
(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
CID 3858690
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile (CID 42894575) is 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SCC(C)C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile?
The InChIKey is DDFZLADEHKUEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14(2)13-27-21-20(23-17-6-4-5-7-18(17)24-21)19(12-22)28(25,26)16-10-8-15(3)9-11-16/h4-11,14,19H,13H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile?
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile has a molecular weight of 411.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 42894575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).