(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile

C22H22FN5O2S — CID 40852292

IUPAC(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
SMILESCCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3/t20-/m1/s1
InChIKeyQULNJCVSEDSANK-HXUWFJFHSA-N
MW439.52 g/mol
LogP2.95
Rot. Bonds5

About (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile

(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile (PubChem CID 40852292) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
PubChem CID40852292
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
SMILESCCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3/t20-/m1/s1
InChIKeyQULNJCVSEDSANK-HXUWFJFHSA-N
XLogP2.95
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile (CID 40852292) is (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile is CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile?
The InChIKey is QULNJCVSEDSANK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-2-27-11-13-28(14-12-27)22-21(25-18-5-3-4-6-19(18)26-22)20(15-24)31(29,30)17-9-7-16(23)8-10-17/h3-10,20H,2,11-14H2,1H3/t20-/m1/s1.
What are the key properties of (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile?
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile has a molecular weight of 439.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 40852292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).