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

C11H13F3N4O5S2 — CID 91542224

IUPAC3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2
InChIInChI=1S/C11H13F3N4O5S2/c12-11(13,14)6-4-7-8(5-9(6)25(15,21)22)24-17-10(16-7)2-1-3-23-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22)
InChIKeyJCRAWKUKWBCCCW-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.69
Rot. Bonds6

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

3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate (PubChem CID 91542224) has the molecular formula C11H13F3N4O5S2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate.

Molecular Properties

Compound Name3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate
PubChem CID91542224
Molecular FormulaC11H13F3N4O5S2
Molecular Weight402.38 g/mol
Exact Mass402.03
IUPAC Name3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2
InChIInChI=1S/C11H13F3N4O5S2/c12-11(13,14)6-4-7-8(5-9(6)25(15,21)22)24-17-10(16-7)2-1-3-23-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22)
InChIKeyJCRAWKUKWBCCCW-UHFFFAOYSA-N
XLogP1.69
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.69
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 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate?
The IUPAC name of 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate (CID 91542224) is 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate.
What is the SMILES notation for 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate?
The canonical SMILES for 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCCO[N+](=O)[O-])NS2.
What is the InChIKey of 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate?
The InChIKey is JCRAWKUKWBCCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O5S2/c12-11(13,14)6-4-7-8(5-9(6)25(15,21)22)24-17-10(16-7)2-1-3-23-18(19)20/h4-5,10,16-17H,1-3H2,(H2,15,21,22).
What are the key properties of 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate?
3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate has a molecular weight of 402.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]propyl nitrate is sourced from PubChem (CID 91542224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).