5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate

C13H17F3N4O7S2 — CID 11951894

IUPAC5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C13H17F3N4O7S2/c14-13(15,16)8-6-9-11(7-10(8)28(17,23)24)29(25,26)19-12(18-9)4-2-1-3-5-27-20(21)22/h6-7,12,18-19H,1-5H2,(H2,17,23,24)
InChIKeyKPMBOPAWGDJLGU-UHFFFAOYSA-N
MW462.43 g/mol
LogP1.15
Rot. Bonds8

About 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate

5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate (PubChem CID 11951894) has the molecular formula C13H17F3N4O7S2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate.

Molecular Properties

Compound Name5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate
PubChem CID11951894
Molecular FormulaC13H17F3N4O7S2
Molecular Weight462.43 g/mol
Exact Mass462.05
IUPAC Name5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C13H17F3N4O7S2/c14-13(15,16)8-6-9-11(7-10(8)28(17,23)24)29(25,26)19-12(18-9)4-2-1-3-5-27-20(21)22/h6-7,12,18-19H,1-5H2,(H2,17,23,24)
InChIKeyKPMBOPAWGDJLGU-UHFFFAOYSA-N
XLogP1.15
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.15
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 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The IUPAC name of 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate (CID 11951894) is 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate.
What is the SMILES notation for 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The canonical SMILES for 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCCO[N+](=O)[O-])NS2(=O)=O.
What is the InChIKey of 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate?
The InChIKey is KPMBOPAWGDJLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O7S2/c14-13(15,16)8-6-9-11(7-10(8)28(17,23)24)29(25,26)19-12(18-9)4-2-1-3-5-27-20(21)22/h6-7,12,18-19H,1-5H2,(H2,17,23,24).
What are the key properties of 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate?
5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate has a molecular weight of 462.43 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]pentyl nitrate is sourced from PubChem (CID 11951894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).