2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C23H14ClN3O4S — CID 5132670

IUPAC2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H14ClN3O4S/c24-16-9-11-17(12-10-16)31-22-20(23(28)27-13-5-4-8-21(27)26-22)14-19(15-25)32(29,30)18-6-2-1-3-7-18/h1-14H
InChIKeyNFVAHYHOTQIFEF-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.48
Rot. Bonds5

About 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 5132670) has the molecular formula C23H14ClN3O4S and a molecular weight of 463.90 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID5132670
Molecular FormulaC23H14ClN3O4S
Molecular Weight463.90 g/mol
Exact Mass463.04
IUPAC Name2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H14ClN3O4S/c24-16-9-11-17(12-10-16)31-22-20(23(28)27-13-5-4-8-21(27)26-22)14-19(15-25)32(29,30)18-6-2-1-3-7-18/h1-14H
InChIKeyNFVAHYHOTQIFEF-UHFFFAOYSA-N
XLogP4.48
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2033184
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3985176
2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5105568
2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729346
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2016642
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 3994347
(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2020940
3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280124
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 3653664
(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1290522

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 5132670) is 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is NFVAHYHOTQIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O4S/c24-16-9-11-17(12-10-16)31-22-20(23(28)27-13-5-4-8-21(27)26-22)14-19(15-25)32(29,30)18-6-2-1-3-7-18/h1-14H.
What are the key properties of 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 463.90 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5132670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).