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

C12H14F3N5O8S2 — CID 90745088

IUPAC[1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2
InChIInChI=1S/C12H14F3N5O8S2/c13-12(14,15)7-3-8-9(4-10(7)30(16,25)26)29-18-11(17-8)2-1-6(28-20(23)24)5-27-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26)
InChIKeyMNFNFWOYZGIFHK-UHFFFAOYSA-N
MW477.40 g/mol
LogP1.27
Rot. Bonds9

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

[1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate (PubChem CID 90745088) has the molecular formula C12H14F3N5O8S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate.

Molecular Properties

Compound Name[1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate
PubChem CID90745088
Molecular FormulaC12H14F3N5O8S2
Molecular Weight477.40 g/mol
Exact Mass477.02
IUPAC Name[1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2
InChIInChI=1S/C12H14F3N5O8S2/c13-12(14,15)7-3-8-9(4-10(7)30(16,25)26)29-18-11(17-8)2-1-6(28-20(23)24)5-27-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26)
InChIKeyMNFNFWOYZGIFHK-UHFFFAOYSA-N
XLogP1.27
TPSA188.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate?
The IUPAC name of [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate (CID 90745088) is [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate.
What is the SMILES notation for [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate?
The canonical SMILES for [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2.
What is the InChIKey of [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate?
The InChIKey is MNFNFWOYZGIFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O8S2/c13-12(14,15)7-3-8-9(4-10(7)30(16,25)26)29-18-11(17-8)2-1-6(28-20(23)24)5-27-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26).
What are the key properties of [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate?
[1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate has a molecular weight of 477.40 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitrooxy-4-[7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl]butan-2-yl] nitrate is sourced from PubChem (CID 90745088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).