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

C12H14F3N5O10S2 — CID 11951896

IUPAC[4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C12H14F3N5O10S2/c13-12(14,15)7-3-8-10(4-9(7)31(16,25)26)32(27,28)18-11(17-8)2-1-6(30-20(23)24)5-29-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26)
InChIKeyBGLFJCAYTUQZSO-UHFFFAOYSA-N
MW509.40 g/mol
LogP-0.05
Rot. Bonds9

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

[4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate (PubChem CID 11951896) has the molecular formula C12H14F3N5O10S2 and a molecular weight of 509.40 g/mol. Its IUPAC name is [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate
PubChem CID11951896
Molecular FormulaC12H14F3N5O10S2
Molecular Weight509.40 g/mol
Exact Mass509.01
IUPAC Name[4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2(=O)=O
InChIInChI=1S/C12H14F3N5O10S2/c13-12(14,15)7-3-8-10(4-9(7)31(16,25)26)32(27,28)18-11(17-8)2-1-6(30-20(23)24)5-29-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26)
InChIKeyBGLFJCAYTUQZSO-UHFFFAOYSA-N
XLogP-0.05
TPSA223.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 5-0.05
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate?
The IUPAC name of [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate (CID 11951896) is [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate?
The canonical SMILES for [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])NS2(=O)=O.
What is the InChIKey of [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate?
The InChIKey is BGLFJCAYTUQZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O10S2/c13-12(14,15)7-3-8-10(4-9(7)31(16,25)26)32(27,28)18-11(17-8)2-1-6(30-20(23)24)5-29-19(21)22/h3-4,6,11,17-18H,1-2,5H2,(H2,16,25,26).
What are the key properties of [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate?
[4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate has a molecular weight of 509.40 g/mol, XLogP of -0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-1-nitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 11951896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).