7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H15ClN2O2S — CID 119090237

IUPAC7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H15ClN2O2S/c1-2-3-4-5-12-14-10-7-6-9(13)8-11(10)18(16,17)15-12/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyIHTYHROZBCBCLR-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.43
Rot. Bonds4

About 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 119090237) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID119090237
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C12H15ClN2O2S/c1-2-3-4-5-12-14-10-7-6-9(13)8-11(10)18(16,17)15-12/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyIHTYHROZBCBCLR-UHFFFAOYSA-N
XLogP3.43
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 13111638
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 56693230
3-butyl-4H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 67644801
7-chloro-3-(2,2,2-trifluoroethylsulfanylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 134098203
7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70238700
6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 125485860
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
7-butyl-3-methylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213725
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 21430314
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3532338
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
CID 16803425

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 119090237) is 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCCC1=NS(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is IHTYHROZBCBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-2-3-4-5-12-14-10-7-6-9(13)8-11(10)18(16,17)15-12/h6-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 286.78 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 119090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).