7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine

C14H18ClN3O2S — CID 140995467

IUPAC7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine
SMILESCN1/C(=N\C2CCCCC2)NS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-18-12-8-7-10(15)9-13(12)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
InChIKeyBNSNZMGQQAQXCA-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.76
Rot. Bonds1

About 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine

7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 140995467) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID140995467
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine
SMILESCN1/C(=N\C2CCCCC2)NS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-18-12-8-7-10(15)9-13(12)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
InChIKeyBNSNZMGQQAQXCA-UHFFFAOYSA-N
XLogP2.76
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine 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 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine (CID 140995467) is 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine is CN1/C(=N\C2CCCCC2)NS(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is BNSNZMGQQAQXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-18-12-8-7-10(15)9-13(12)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17).
What are the key properties of 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 327.84 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-cyclohexyl-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 140995467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).