(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile

C23H24N4O2S — CID 42387012

IUPAC(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
SMILESCc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C23H24N4O2S/c1-16-7-5-9-18(13-16)30(28,29)21(14-24)22-23(27-12-6-8-17(2)15-27)26-20-11-4-3-10-19(20)25-22/h3-5,7,9-11,13,17,21H,6,8,12,15H2,1-2H3/t17-,21-/m1/s1
InChIKeyLRHMPSQMHKOTHB-DYESRHJHSA-N
MW420.54 g/mol
LogP4.21
Rot. Bonds4

About (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile

(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile (PubChem CID 42387012) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
PubChem CID42387012
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile
SMILESCc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C23H24N4O2S/c1-16-7-5-9-18(13-16)30(28,29)21(14-24)22-23(27-12-6-8-17(2)15-27)26-20-11-4-3-10-19(20)25-22/h3-5,7,9-11,13,17,21H,6,8,12,15H2,1-2H3/t17-,21-/m1/s1
InChIKeyLRHMPSQMHKOTHB-DYESRHJHSA-N
XLogP4.21
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile 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
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
CID 51455405
N-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]benzenesulfonamide
CID 4599321
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(2R)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 7586405
(2S)-2-cyano-N-cyclohexyl-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 7367775
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
2-(4-chlorophenyl)sulfonyl-2-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]acetonitrile
CID 4667074
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile (CID 42387012) is (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile is Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile?
The InChIKey is LRHMPSQMHKOTHB-DYESRHJHSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16-7-5-9-18(13-16)30(28,29)21(14-24)22-23(27-12-6-8-17(2)15-27)26-20-11-4-3-10-19(20)25-22/h3-5,7,9-11,13,17,21H,6,8,12,15H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile?
(2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile has a molecular weight of 420.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)sulfonyl-2-[3-[(3R)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 42387012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).