[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate

C18H24F3N5O8S2 — CID 11952252

IUPAC[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCCO[N+](=O)[O-])CC1)NS2(=O)=O
InChIInChI=1S/C18H24F3N5O8S2/c19-18(20,21)12-10-13-15(11-14(12)35(22,30)31)36(32,33)24-17(23-13)5-7-25(8-6-17)16(27)4-2-1-3-9-34-26(28)29/h10-11,23-24H,1-9H2,(H2,22,30,31)
InChIKeyNYIMIGXPECHSJC-UHFFFAOYSA-N
MW559.55 g/mol
LogP1.14
Rot. Bonds8

About [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate

[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate (PubChem CID 11952252) has the molecular formula C18H24F3N5O8S2 and a molecular weight of 559.55 g/mol. Its IUPAC name is [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate.

Molecular Properties

Compound Name[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate
PubChem CID11952252
Molecular FormulaC18H24F3N5O8S2
Molecular Weight559.55 g/mol
Exact Mass559.10
IUPAC Name[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate
SMILESNS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCCO[N+](=O)[O-])CC1)NS2(=O)=O
InChIInChI=1S/C18H24F3N5O8S2/c19-18(20,21)12-10-13-15(11-14(12)35(22,30)31)36(32,33)24-17(23-13)5-7-25(8-6-17)16(27)4-2-1-3-9-34-26(28)29/h10-11,23-24H,1-9H2,(H2,22,30,31)
InChIKeyNYIMIGXPECHSJC-UHFFFAOYSA-N
XLogP1.14
TPSA191.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 51.14
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 [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate?
The IUPAC name of [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate (CID 11952252) is [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate.
What is the SMILES notation for [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate?
The canonical SMILES for [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate is NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC1(CCN(C(=O)CCCCCO[N+](=O)[O-])CC1)NS2(=O)=O.
What is the InChIKey of [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate?
The InChIKey is NYIMIGXPECHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O8S2/c19-18(20,21)12-10-13-15(11-14(12)35(22,30)31)36(32,33)24-17(23-13)5-7-25(8-6-17)16(27)4-2-1-3-9-34-26(28)29/h10-11,23-24H,1-9H2,(H2,22,30,31).
What are the key properties of [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate?
[6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate has a molecular weight of 559.55 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine]-1'-yl]-6-oxohexyl] nitrate is sourced from PubChem (CID 11952252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).