4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one

C13H13ClN2O3S — CID 155294730

IUPAC4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)NS(=O)(=O)N2
InChIInChI=1S/C13H13ClN2O3S/c14-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)17)15-20(18,19)16-13/h4-7,13,15-16H,1-3H2
InChIKeyQVNINFWEMLWKEZ-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.83
Rot. Bonds1

About 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one

4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one (PubChem CID 155294730) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
PubChem CID155294730
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)NS(=O)(=O)N2
InChIInChI=1S/C13H13ClN2O3S/c14-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)17)15-20(18,19)16-13/h4-7,13,15-16H,1-3H2
InChIKeyQVNINFWEMLWKEZ-UHFFFAOYSA-N
XLogP1.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one 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

4-(2-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
CID 155294739
(4R)-4-(4-chlorophenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 7590851
(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084838
4-(2-hydroxy-4-nitrophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
CID 155294772
(4S)-4-(4-chlorophenyl)-N-cyclopropyl-1,1-dioxo-1,2,5-thiadiazolidin-3-imine
CID 135573667
4-(4-chlorophenyl)-N-cyclopropyl-1,1-dioxo-1,2,5-thiadiazolidin-3-imine
CID 135760770
(4S)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 756989
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
9-(4-chlorophenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1088711
[4-(2,5-dioxo-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenyl]boronic acid
CID 102096907
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The IUPAC name of 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one (CID 155294730) is 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1)NS(=O)(=O)N2.
What is the InChIKey of 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
The InChIKey is QVNINFWEMLWKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)17)15-20(18,19)16-13/h4-7,13,15-16H,1-3H2.
What are the key properties of 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one?
4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one has a molecular weight of 312.78 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one is sourced from PubChem (CID 155294730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).