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

C12H15F3N4O5S2 — CID 91119369

IUPAC4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCO[N+](=O)[O-])NS2
InChIInChI=1S/C12H15F3N4O5S2/c13-12(14,15)7-5-8-9(6-10(7)26(16,22)23)25-18-11(17-8)3-1-2-4-24-19(20)21/h5-6,11,17-18H,1-4H2,(H2,16,22,23)
InChIKeyHZOGYLBDJZSMAA-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.08
Rot. Bonds7

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

4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate (PubChem CID 91119369) has the molecular formula C12H15F3N4O5S2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate.

Molecular Properties

Compound Name4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate
PubChem CID91119369
Molecular FormulaC12H15F3N4O5S2
Molecular Weight416.40 g/mol
Exact Mass416.04
IUPAC Name4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCO[N+](=O)[O-])NS2
InChIInChI=1S/C12H15F3N4O5S2/c13-12(14,15)7-5-8-9(6-10(7)26(16,22)23)25-18-11(17-8)3-1-2-4-24-19(20)21/h5-6,11,17-18H,1-4H2,(H2,16,22,23)
InChIKeyHZOGYLBDJZSMAA-UHFFFAOYSA-N
XLogP2.08
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.08
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate?
The IUPAC name of 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate (CID 91119369) is 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate.
What is the SMILES notation for 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate?
The canonical SMILES for 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCCO[N+](=O)[O-])NS2.
What is the InChIKey of 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate?
The InChIKey is HZOGYLBDJZSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O5S2/c13-12(14,15)7-5-8-9(6-10(7)26(16,22)23)25-18-11(17-8)3-1-2-4-24-19(20)21/h5-6,11,17-18H,1-4H2,(H2,16,22,23).
What are the key properties of 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate?
4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate has a molecular weight of 416.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butyl nitrate is sourced from PubChem (CID 91119369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).