2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile

C18H19N3O2S — CID 110669819

IUPAC2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2C#N)c2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-14(2)20-11-12-21(17-9-5-4-8-16(17)20)24(22,23)18-10-6-3-7-15(18)13-19/h3-10,14H,11-12H2,1-2H3
InChIKeyOUWRDMVATVTGLZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.98
Rot. Bonds3

About 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile

2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile (PubChem CID 110669819) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile
PubChem CID110669819
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2C#N)c2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-14(2)20-11-12-21(17-9-5-4-8-16(17)20)24(22,23)18-10-6-3-7-15(18)13-19/h3-10,14H,11-12H2,1-2H3
InChIKeyOUWRDMVATVTGLZ-UHFFFAOYSA-N
XLogP2.98
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile (CID 110669819) is 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile is CC(C)N1CCN(S(=O)(=O)c2ccccc2C#N)c2ccccc21.
What is the InChIKey of 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile?
The InChIKey is OUWRDMVATVTGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-14(2)20-11-12-21(17-9-5-4-8-16(17)20)24(22,23)18-10-6-3-7-15(18)13-19/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile?
2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 110669819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).