2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile

C16H9Cl2N3O2S — CID 3858690

IUPAC2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2N3O2S/c17-10-5-7-11(8-6-10)24(22,23)14(9-19)15-16(18)21-13-4-2-1-3-12(13)20-15/h1-8,14H
InChIKeyWWZQMNFSEMNSQU-UHFFFAOYSA-N
MW378.24 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile

2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile (PubChem CID 3858690) has the molecular formula C16H9Cl2N3O2S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
PubChem CID3858690
Molecular FormulaC16H9Cl2N3O2S
Molecular Weight378.24 g/mol
Exact Mass376.98
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile
SMILESN#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2N3O2S/c17-10-5-7-11(8-6-10)24(22,23)14(9-19)15-16(18)21-13-4-2-1-3-12(13)20-15/h1-8,14H
InChIKeyWWZQMNFSEMNSQU-UHFFFAOYSA-N
XLogP3.98
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile (CID 3858690) is 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile is N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile?
The InChIKey is WWZQMNFSEMNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2S/c17-10-5-7-11(8-6-10)24(22,23)14(9-19)15-16(18)21-13-4-2-1-3-12(13)20-15/h1-8,14H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile?
2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile has a molecular weight of 378.24 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-2-(3-chloroquinoxalin-2-yl)acetonitrile is sourced from PubChem (CID 3858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).