7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H14N2O3S2 — CID 82213756

IUPAC7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SCOC)N2
InChIInChI=1S/C11H14N2O3S2/c1-3-8-4-5-9-10(6-8)18(14,15)13-11(12-9)17-7-16-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyHPHCRNLMMIMFAD-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.06
Rot. Bonds3

About 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213756) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213756
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SCOC)N2
InChIInChI=1S/C11H14N2O3S2/c1-3-8-4-5-9-10(6-8)18(14,15)13-11(12-9)17-7-16-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyHPHCRNLMMIMFAD-UHFFFAOYSA-N
XLogP2.06
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213756) is 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCc1ccc2c(c1)S(=O)(=O)N=C(SCOC)N2.
What is the InChIKey of 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is HPHCRNLMMIMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-3-8-4-5-9-10(6-8)18(14,15)13-11(12-9)17-7-16-2/h4-6H,3,7H2,1-2H3,(H,12,13).
What are the key properties of 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 286.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).