5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine

C12H17N3O4S2 — CID 66747198

IUPAC5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCS(=O)CCCCOc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C12H17N3O4S2/c1-20(16)8-3-2-7-19-10-6-4-5-9-11(10)12(13)15-21(17,18)14-9/h4-6,14H,2-3,7-8H2,1H3,(H2,13,15)
InChIKeyCFSIBTJIWALZIS-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.60
Rot. Bonds6

About 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine

5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine (PubChem CID 66747198) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine.

Molecular Properties

Compound Name5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine
PubChem CID66747198
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCS(=O)CCCCOc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C12H17N3O4S2/c1-20(16)8-3-2-7-19-10-6-4-5-9-11(10)12(13)15-21(17,18)14-9/h4-6,14H,2-3,7-8H2,1H3,(H2,13,15)
InChIKeyCFSIBTJIWALZIS-UHFFFAOYSA-N
XLogP0.60
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine?
The IUPAC name of 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine (CID 66747198) is 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine.
What is the SMILES notation for 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine?
The canonical SMILES for 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine is CS(=O)CCCCOc1cccc2c1C(N)=NS(=O)(=O)N2.
What is the InChIKey of 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine?
The InChIKey is CFSIBTJIWALZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-20(16)8-3-2-7-19-10-6-4-5-9-11(10)12(13)15-21(17,18)14-9/h4-6,14H,2-3,7-8H2,1H3,(H2,13,15).
What are the key properties of 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine?
5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfinylbutoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine is sourced from PubChem (CID 66747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).