(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

C28H27N5O3S — CID 41040448

IUPAC(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H27N5O3S/c1-20-11-13-21(14-12-20)37(34,35)26(19-29)27-28(31-23-8-4-3-7-22(23)30-27)33-17-15-32(16-18-33)24-9-5-6-10-25(24)36-2/h3-14,26H,15-18H2,1-2H3/t26-/m1/s1
InChIKeyHBXCIKQYXGNLTM-AREMUKBSSA-N
MW513.62 g/mol
LogP4.31
Rot. Bonds6

About (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile

(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 41040448) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID41040448
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H27N5O3S/c1-20-11-13-21(14-12-20)37(34,35)26(19-29)27-28(31-23-8-4-3-7-22(23)30-27)33-17-15-32(16-18-33)24-9-5-6-10-25(24)36-2/h3-14,26H,15-18H2,1-2H3/t26-/m1/s1
InChIKeyHBXCIKQYXGNLTM-AREMUKBSSA-N
XLogP4.31
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 2022000
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
CID 51455405
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
[(2R)-1-methoxypropan-2-yl] (2R)-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 41032850
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
(2R)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 7586405
2-(3-butoxyquinoxalin-2-yl)-2-(4-methylphenyl)sulfonylacetonitrile
CID 4640617
(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
CID 42387012
2-[3-(3-methylbutan-2-ylamino)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 42958407
(2S)-2-(4-fluorophenyl)sulfonyl-2-[3-[(4-methylphenyl)methylamino]quinoxalin-2-yl]acetonitrile
CID 39992190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile (CID 41040448) is (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is HBXCIKQYXGNLTM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-20-11-13-21(14-12-20)37(34,35)26(19-29)27-28(31-23-8-4-3-7-22(23)30-27)33-17-15-32(16-18-33)24-9-5-6-10-25(24)36-2/h3-14,26H,15-18H2,1-2H3/t26-/m1/s1.
What are the key properties of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile?
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 513.62 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 41040448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).