5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H14ClIN2O2S — CID 22324025

IUPAC5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CCCCC2)Nc2c(Cl)ccc(I)c21
InChIInChI=1S/C13H14ClIN2O2S/c14-9-6-7-10(15)12-11(9)16-13(17-20(12,18)19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyMNKFCGJSEZARPQ-UHFFFAOYSA-N
MW424.69 g/mol
LogP4.04
Rot. Bonds1

About 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22324025) has the molecular formula C13H14ClIN2O2S and a molecular weight of 424.69 g/mol. Its IUPAC name is 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22324025
Molecular FormulaC13H14ClIN2O2S
Molecular Weight424.69 g/mol
Exact Mass423.95
IUPAC Name5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CCCCC2)Nc2c(Cl)ccc(I)c21
InChIInChI=1S/C13H14ClIN2O2S/c14-9-6-7-10(15)12-11(9)16-13(17-20(12,18)19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
InChIKeyMNKFCGJSEZARPQ-UHFFFAOYSA-N
XLogP4.04
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22324025) is 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(C2CCCCC2)Nc2c(Cl)ccc(I)c21.
What is the InChIKey of 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MNKFCGJSEZARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O2S/c14-9-6-7-10(15)12-11(9)16-13(17-20(12,18)19)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 424.69 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclohexyl-8-iodo-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22324025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).