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

C17H22F3N5O6S2 — CID 163940433

IUPAC[2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H22F3N5O6S2/c1-15(2,9-31-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)13(33(21,29)30)8-12(11)32-23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30)
InChIKeyRQNJGOLLYLZTSO-UHFFFAOYSA-N
MW513.52 g/mol
LogP1.93
Rot. Bonds5

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

[2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate (PubChem CID 163940433) has the molecular formula C17H22F3N5O6S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate.

Molecular Properties

Compound Name[2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate
PubChem CID163940433
Molecular FormulaC17H22F3N5O6S2
Molecular Weight513.52 g/mol
Exact Mass513.10
IUPAC Name[2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate
SMILESCC(C)(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H22F3N5O6S2/c1-15(2,9-31-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)13(33(21,29)30)8-12(11)32-23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30)
InChIKeyRQNJGOLLYLZTSO-UHFFFAOYSA-N
XLogP1.93
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 51.93
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate?
The IUPAC name of [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate (CID 163940433) is [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate.
What is the SMILES notation for [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate?
The canonical SMILES for [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate is CC(C)(CO[N+](=O)[O-])C(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2.
What is the InChIKey of [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate?
The InChIKey is RQNJGOLLYLZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O6S2/c1-15(2,9-31-25(27)28)14(26)24-5-3-16(4-6-24)22-11-7-10(17(18,19)20)13(33(21,29)30)8-12(11)32-23-16/h7-8,22-23H,3-6,9H2,1-2H3,(H2,21,29,30).
What are the key properties of [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate?
[2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate has a molecular weight of 513.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-oxo-3-[7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]propyl] nitrate is sourced from PubChem (CID 163940433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).