3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate

C11H13F3N4O7S2 — CID 11951895

IUPAC3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C11H13F3N4O7S2/c12-11(13,14)6-4-7-9(5-8(6)26(15,21)22)27(23,24)17-10(16-7)2-1-3-25-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22)
InChIKeyFBFUPUBBJXZJGZ-UHFFFAOYSA-N
MW434.37 g/mol
LogP0.37
Rot. Bonds6

About 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate

3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate (PubChem CID 11951895) has the molecular formula C11H13F3N4O7S2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate.

Molecular Properties

Compound Name3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate
PubChem CID11951895
Molecular FormulaC11H13F3N4O7S2
Molecular Weight434.37 g/mol
Exact Mass434.02
IUPAC Name3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C11H13F3N4O7S2/c12-11(13,14)6-4-7-9(5-8(6)26(15,21)22)27(23,24)17-10(16-7)2-1-3-25-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22)
InChIKeyFBFUPUBBJXZJGZ-UHFFFAOYSA-N
XLogP0.37
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate?
The IUPAC name of 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate (CID 11951895) is 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate.
What is the SMILES notation for 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate?
The canonical SMILES for 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2(=O)=O.
What is the InChIKey of 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate?
The InChIKey is FBFUPUBBJXZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O7S2/c12-11(13,14)6-4-7-9(5-8(6)26(15,21)22)27(23,24)17-10(16-7)2-1-3-25-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22).
What are the key properties of 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate?
3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate has a molecular weight of 434.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]propyl nitrate is sourced from PubChem (CID 11951895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).