prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate

C16H19F3N4O6S2 — CID 89257940

IUPACprop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESC=C(C)OC(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C16H19F3N4O6S2/c1-9(2)29-14(24)23-5-3-15(4-6-23)21-11-7-10(16(17,18)19)12(30(20,25)26)8-13(11)31(27,28)22-15/h7-8,21-22H,1,3-6H2,2H3,(H2,20,25,26)
InChIKeyJOZQVFKPVSJERD-UHFFFAOYSA-N
MW484.48 g/mol
LogP1.52
Rot. Bonds2

About prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate

prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 89257940) has the molecular formula C16H19F3N4O6S2 and a molecular weight of 484.48 g/mol. Its IUPAC name is prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
PubChem CID89257940
Molecular FormulaC16H19F3N4O6S2
Molecular Weight484.48 g/mol
Exact Mass484.07
IUPAC Nameprop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESC=C(C)OC(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C16H19F3N4O6S2/c1-9(2)29-14(24)23-5-3-15(4-6-23)21-11-7-10(16(17,18)19)12(30(20,25)26)8-13(11)31(27,28)22-15/h7-8,21-22H,1,3-6H2,2H3,(H2,20,25,26)
InChIKeyJOZQVFKPVSJERD-UHFFFAOYSA-N
XLogP1.52
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (CID 89257940) is prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate is C=C(C)OC(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2.
What is the InChIKey of prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is JOZQVFKPVSJERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O6S2/c1-9(2)29-14(24)23-5-3-15(4-6-23)21-11-7-10(16(17,18)19)12(30(20,25)26)8-13(11)31(27,28)22-15/h7-8,21-22H,1,3-6H2,2H3,(H2,20,25,26).
What are the key properties of prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 89257940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).