(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

C27H25N5O3S — CID 2022000

IUPAC(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-21-11-13-22(14-12-21)36(33,34)25(19-28)26-27(30-24-10-6-5-9-23(24)29-26)32-17-15-31(16-18-32)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3/t25-/m0/s1
InChIKeyKBXOHDLPOYOXHT-VWLOTQADSA-N
MW499.60 g/mol
LogP4.00
Rot. Bonds6

About (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile

(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 2022000) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID2022000
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCOc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-21-11-13-22(14-12-21)36(33,34)25(19-28)26-27(30-24-10-6-5-9-23(24)29-26)32-17-15-31(16-18-32)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3/t25-/m0/s1
InChIKeyKBXOHDLPOYOXHT-VWLOTQADSA-N
XLogP4.00
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 40852282
(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
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(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
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2003282
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
CID 4667074
(2R)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 7586405

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile (CID 2022000) is (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is KBXOHDLPOYOXHT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-35-21-11-13-22(14-12-21)36(33,34)25(19-28)26-27(30-24-10-6-5-9-23(24)29-26)32-17-15-31(16-18-32)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3/t25-/m0/s1.
What are the key properties of (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile?
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile has a molecular weight of 499.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 2022000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).