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

C17H22F3N5O8S2 — CID 11952078

IUPAC[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C17H22F3N5O8S2/c1-15(2,9-33-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)12(34(21,29)30)8-13(11)35(31,32)23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30)
InChIKeyZYLLMKHCKONDMI-UHFFFAOYSA-N
MW545.52 g/mol
LogP0.61
Rot. Bonds5

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

[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2,2-dimethyl-3-oxopropyl] nitrate (PubChem CID 11952078) has the molecular formula C17H22F3N5O8S2 and a molecular weight of 545.52 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]-2,2-dimethyl-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]-2,2-dimethyl-3-oxopropyl] nitrate
PubChem CID11952078
Molecular FormulaC17H22F3N5O8S2
Molecular Weight545.52 g/mol
Exact Mass545.09
IUPAC Name[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C17H22F3N5O8S2/c1-15(2,9-33-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)12(34(21,29)30)8-13(11)35(31,32)23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30)
InChIKeyZYLLMKHCKONDMI-UHFFFAOYSA-N
XLogP0.61
TPSA191.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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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]-2,2-dimethyl-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]-2,2-dimethyl-3-oxopropyl] nitrate (CID 11952078) is [3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2,2-dimethyl-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]-2,2-dimethyl-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]-2,2-dimethyl-3-oxopropyl] nitrate is CC(C)(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]-2,2-dimethyl-3-oxopropyl] nitrate?
The InChIKey is ZYLLMKHCKONDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O8S2/c1-15(2,9-33-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)12(34(21,29)30)8-13(11)35(31,32)23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30).
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]-2,2-dimethyl-3-oxopropyl] nitrate?
[3-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-2,2-dimethyl-3-oxopropyl] nitrate has a molecular weight of 545.52 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2,2-dimethyl-3-oxopropyl] nitrate is sourced from PubChem (CID 11952078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).