(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

C19H17N3O4S — CID 2305772

IUPAC(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OCCO)cc1
InChIInChI=1S/C19H17N3O4S/c1-13-6-8-14(9-7-13)27(24,25)17(12-20)18-19(26-11-10-23)22-16-5-3-2-4-15(16)21-18/h2-9,17,23H,10-11H2,1H3/t17-/m1/s1
InChIKeyPIAOOFXGNRYVIL-QGZVFWFLSA-N
MW383.43 g/mol
LogP2.35
Rot. Bonds6

About (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 2305772) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID2305772
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OCCO)cc1
InChIInChI=1S/C19H17N3O4S/c1-13-6-8-14(9-7-13)27(24,25)17(12-20)18-19(26-11-10-23)22-16-5-3-2-4-15(16)21-18/h2-9,17,23H,10-11H2,1H3/t17-/m1/s1
InChIKeyPIAOOFXGNRYVIL-QGZVFWFLSA-N
XLogP2.35
TPSA113.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(benzenesulfonyl)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]acetonitrile
CID 2058698
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
(2R)-2-(benzenesulfonyl)-2-(3-butoxyquinoxalin-2-yl)acetonitrile
CID 2305762
(2R)-2-(benzenesulfonyl)-2-(3-pentoxyquinoxalin-2-yl)acetonitrile
CID 2305760
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(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-(3-cyclohexylsulfanylquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958397
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (CID 2305772) is (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OCCO)cc1.
What is the InChIKey of (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is PIAOOFXGNRYVIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13-6-8-14(9-7-13)27(24,25)17(12-20)18-19(26-11-10-23)22-16-5-3-2-4-15(16)21-18/h2-9,17,23H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
(2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 383.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-hydroxyethoxy)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 2305772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).