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

C21H20N4O3S — CID 2002196

IUPAC(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-15-6-8-16(9-7-15)29(26,27)19(14-22)20-21(25-10-12-28-13-11-25)24-18-5-3-2-4-17(18)23-20/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyDBUOOZDIFIQTDM-IBGZPJMESA-N
MW408.48 g/mol
LogP2.81
Rot. Bonds4

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

(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (PubChem CID 2002196) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
PubChem CID2002196
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-15-6-8-16(9-7-15)29(26,27)19(14-22)20-21(25-10-12-28-13-11-25)24-18-5-3-2-4-17(18)23-20/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyDBUOOZDIFIQTDM-IBGZPJMESA-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 (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile (CID 2002196) is (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
The InChIKey is DBUOOZDIFIQTDM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-6-8-16(9-7-15)29(26,27)19(14-22)20-21(25-10-12-28-13-11-25)24-18-5-3-2-4-17(18)23-20/h2-9,19H,10-13H2,1H3/t19-/m0/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile?
(2R)-2-(4-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 (2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 2002196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).