[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate

C17H21F3N6O11S2 — CID 11952077

About [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate

[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate (PubChem CID 11952077) has the molecular formula C17H21F3N6O11S2 and a molecular weight of 606.51 g/mol. Its IUPAC name is [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate.

Molecular Properties

• Compound Name: [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate
• PubChem CID: 11952077
• Molecular Formula: C17H21F3N6O11S2
• Molecular Weight: 606.51 g/mol
• Exact Mass: 606.07
• IUPAC Name: [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate
• SMILES: CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
• InChI: InChI=1S/C17H21F3N6O11S2/c1-15(8-36-25(28)29,9-37-26(30)31)14(27)24-4-2-16(3-5-24)22-11-6-10(17(18,19)20)12(38(21,32)33)7-13(11)39(34,35)23-16/h6-7,22-23H,2-5,8-9H2,1H3,(H2,21,32,33)
• InChIKey: PUFGCJQPKPPYSW-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 243.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.51
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?

The IUPAC name of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate (CID 11952077) is [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate.

What is the SMILES notation for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?

The canonical SMILES for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate is CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2.

What is the InChIKey of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?

The InChIKey is PUFGCJQPKPPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O11S2/c1-15(8-36-25(28)29,9-37-26(30)31)14(27)24-4-2-16(3-5-24)22-11-6-10(17(18,19)20)12(38(21,32)33)7-13(11)39(34,35)23-16/h6-7,22-23H,2-5,8-9H2,1H3,(H2,21,32,33).

What are the key properties of [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate?

[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate has a molecular weight of 606.51 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2-methyl-2-(nitrooxymethyl)-3-oxopropyl] nitrate is sourced from PubChem (CID 11952077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).