[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate

C17H22F3N5O8S2 — CID 11952075

IUPAC[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCO[N+](=O)[O-])CC1)NS2(=O)=O
InChIInChI=1S/C17H22F3N5O8S2/c18-17(19,20)11-9-12-14(10-13(11)34(21,29)30)35(31,32)23-16(22-12)4-6-24(7-5-16)15(26)3-1-2-8-33-25(27)28/h9-10,22-23H,1-8H2,(H2,21,29,30)
InChIKeyTWBAZXQGQNYLEI-UHFFFAOYSA-N
MW545.52 g/mol
LogP0.75
Rot. Bonds7

About [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate

[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate (PubChem CID 11952075) has the molecular formula C17H22F3N5O8S2 and a molecular weight of 545.52 g/mol. Its IUPAC name is [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate
PubChem CID11952075
Molecular FormulaC17H22F3N5O8S2
Molecular Weight545.52 g/mol
Exact Mass545.09
IUPAC Name[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCO[N+](=O)[O-])CC1)NS2(=O)=O
InChIInChI=1S/C17H22F3N5O8S2/c18-17(19,20)11-9-12-14(10-13(11)34(21,29)30)35(31,32)23-16(22-12)4-6-24(7-5-16)15(26)3-1-2-8-33-25(27)28/h9-10,22-23H,1-8H2,(H2,21,29,30)
InChIKeyTWBAZXQGQNYLEI-UHFFFAOYSA-N
XLogP0.75
TPSA191.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate?
The IUPAC name of [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate (CID 11952075) is [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate.
What is the SMILES notation for [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate?
The canonical SMILES for [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCO[N+](=O)[O-])CC1)NS2(=O)=O.
What is the InChIKey of [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate?
The InChIKey is TWBAZXQGQNYLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O8S2/c18-17(19,20)11-9-12-14(10-13(11)34(21,29)30)35(31,32)23-16(22-12)4-6-24(7-5-16)15(26)3-1-2-8-33-25(27)28/h9-10,22-23H,1-8H2,(H2,21,29,30).
What are the key properties of [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate?
[5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate has a molecular weight of 545.52 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-5-oxopentyl] nitrate is sourced from PubChem (CID 11952075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).