2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

C21H20N4O3S — CID 663584

IUPAC2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESCc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-5-4-6-16(13-15)29(26,27)19(14-22)20-21(25-9-11-28-12-10-25)24-18-8-3-2-7-17(18)23-20/h2-8,13,19H,9-12H2,1H3
InChIKeyTZNOEKNHTQZISS-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile

2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (PubChem CID 663584) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
PubChem CID663584
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESCc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1
InChIInChI=1S/C21H20N4O3S/c1-15-5-4-6-16(13-15)29(26,27)19(14-22)20-21(25-9-11-28-12-10-25)24-18-8-3-2-7-17(18)23-20/h2-8,13,19H,9-12H2,1H3
InChIKeyTZNOEKNHTQZISS-UHFFFAOYSA-N
XLogP2.81
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Morpholin-4-ylquinoxalin-6-yl)benzenesulfonamide
CID 44526685
2-(Benzenesulfonyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
CID 663431
4-[3-(Benzenesulfonyl)quinoxalin-2-yl]morpholine
CID 70691801
[(4-Methylphenyl)sulfonyl](3-morpholin-4-ylquinoxalin-2-yl)amine
CID 2305758
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002
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
[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl][(3-methylphenyl)sulfonyl]acetonitrile
CID 664065
2-(3-Methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CID 664808
2-[3-(2,6-Dimethylmorpholin-4-yl)quinoxalin-2-yl]-2-(3,4-dimethylphenyl)sulfonylacetonitrile
CID 666784
N-[3-(3-methoxypropylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1582972

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (CID 663584) is 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is TZNOEKNHTQZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-5-4-6-16(13-15)29(26,27)19(14-22)20-21(25-9-11-28-12-10-25)24-18-8-3-2-7-17(18)23-20/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile has a molecular weight of 408.48 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 663584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).