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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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).