6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H15ClN2O2S — CID 142640097

IUPAC6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCC(CC)C1=NS(=O)(=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C12H15ClN2O2S/c1-3-8(4-2)12-14-10-7-9(13)5-6-11(10)18(16,17)15-12/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOXKSHOVBDMEJIL-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.29
Rot. Bonds3

About 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 142640097) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID142640097
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCC(CC)C1=NS(=O)(=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C12H15ClN2O2S/c1-3-8(4-2)12-14-10-7-9(13)5-6-11(10)18(16,17)15-12/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyOXKSHOVBDMEJIL-UHFFFAOYSA-N
XLogP3.29
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

6-chloro-3-[(4-chlorophenyl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 125485860
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
6-chloro-N-ethyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70237423
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
CID 16803425
7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70237296
6-chloro-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84637977
7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 167948445
7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 70238700
3-(2,4-dichlorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590876
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 130008785

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 142640097) is 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCC(CC)C1=NS(=O)(=O)c2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is OXKSHOVBDMEJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-3-8(4-2)12-14-10-7-9(13)5-6-11(10)18(16,17)15-12/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 286.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-pentan-3-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 142640097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).