(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile

C24H26N4O3S — CID 51455405

IUPAC(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
SMILESCOc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)24-23(26-20-6-4-5-7-21(20)27-24)22(13-25)32(29,30)19-10-8-18(31-3)9-11-19/h4-11,16-17,22H,12,14-15H2,1-3H3/t16-,17-,22+/m0/s1
InChIKeyMMCXEEYTPIYELP-PNLZDCPESA-N
MW450.56 g/mol
LogP4.16
Rot. Bonds5

About (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile

(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile (PubChem CID 51455405) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
PubChem CID51455405
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
SMILESCOc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)24-23(26-20-6-4-5-7-21(20)27-24)22(13-25)32(29,30)19-10-8-18(31-3)9-11-19/h4-11,16-17,22H,12,14-15H2,1-3H3/t16-,17-,22+/m0/s1
InChIKeyMMCXEEYTPIYELP-PNLZDCPESA-N
XLogP4.16
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile with MolForge

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Related Compounds

2-(3,4-dimethylphenyl)sulfonyl-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 3967638
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 40852282
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 2022000
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
CID 4667074
(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 98342578
2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
CID 42387012
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile (CID 51455405) is (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile is COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile?
The InChIKey is MMCXEEYTPIYELP-PNLZDCPESA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-12-17(2)15-28(14-16)24-23(26-20-6-4-5-7-21(20)27-24)22(13-25)32(29,30)19-10-8-18(31-3)9-11-19/h4-11,16-17,22H,12,14-15H2,1-3H3/t16-,17-,22+/m0/s1.
What are the key properties of (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile?
(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile has a molecular weight of 450.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile is sourced from PubChem (CID 51455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).