7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H20N2O3S2 — CID 82213688

IUPAC7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCSC1=NS(=O)(=O)c2cc(OCC)ccc2N1
InChIInChI=1S/C14H20N2O3S2/c1-3-5-6-9-20-14-15-12-8-7-11(19-4-2)10-13(12)21(17,18)16-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyHYAQCEPRALQLPR-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.48
Rot. Bonds6

About 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82213688) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82213688
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCSC1=NS(=O)(=O)c2cc(OCC)ccc2N1
InChIInChI=1S/C14H20N2O3S2/c1-3-5-6-9-20-14-15-12-8-7-11(19-4-2)10-13(12)21(17,18)16-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyHYAQCEPRALQLPR-UHFFFAOYSA-N
XLogP3.48
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82213688) is 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCCSC1=NS(=O)(=O)c2cc(OCC)ccc2N1.
What is the InChIKey of 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is HYAQCEPRALQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-5-6-9-20-14-15-12-8-7-11(19-4-2)10-13(12)21(17,18)16-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 328.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82213688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).