2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

C23H24N4O2S — CID 661002

IUPAC2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-16-7-9-18(10-8-16)30(28,29)21(15-24)22-23(27-13-11-17(2)12-14-27)26-20-6-4-3-5-19(20)25-22/h3-10,17,21H,11-14H2,1-2H3
InChIKeyXVCAIZBMSLPKTC-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.21
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile

2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (PubChem CID 661002) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
PubChem CID661002
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-16-7-9-18(10-8-16)30(28,29)21(15-24)22-23(27-13-11-17(2)12-14-27)26-20-6-4-3-5-19(20)25-22/h3-10,17,21H,11-14H2,1-2H3
InChIKeyXVCAIZBMSLPKTC-UHFFFAOYSA-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

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Related Compounds

N,4-dimethyl-N-(3-methylsulfanylquinoxalin-2-yl)benzenesulfonamide
CID 2319163
3-(2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazol-1-yl)propanenitrile
CID 2925354
2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
5-(4-Methylsulfonylphenyl)-3-quinoxalin-6-ylpyridin-2-amine
CID 53311218
3-(4-methylphenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56663384
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
CID 70689663
[(4-Methylphenyl)sulfonyl](3-morpholin-4-ylquinoxalin-2-yl)amine
CID 2305758
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 1932237
2-[3-[3-(4-Methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58546882
Ethyl 4-[3-[cyano-(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 661399
2-(Benzenesulfonyl)-2-[3-(3-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 662247
2-(3,4-Dimethylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663530

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile (CID 661002) is 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
The InChIKey is XVCAIZBMSLPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16-7-9-18(10-8-16)30(28,29)21(15-24)22-23(27-13-11-17(2)12-14-27)26-20-6-4-3-5-19(20)25-22/h3-10,17,21H,11-14H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile?
2-(4-methylphenyl)sulfonyl-2-[3-(4-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 2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile is sourced from PubChem (CID 661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).