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

C17H23F3N4O6S2 — CID 59748971

IUPACtert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C17H23F3N4O6S2/c1-15(2,3)30-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)12(31(21,26)27)9-13(11)32(28,29)23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27)
InChIKeyHRSVBHSVNLPDJH-UHFFFAOYSA-N
MW500.52 g/mol
LogP1.78
Rot. Bonds1

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

tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 59748971) has the molecular formula C17H23F3N4O6S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
PubChem CID59748971
Molecular FormulaC17H23F3N4O6S2
Molecular Weight500.52 g/mol
Exact Mass500.10
IUPAC Nametert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIInChI=1S/C17H23F3N4O6S2/c1-15(2,3)30-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)12(31(21,26)27)9-13(11)32(28,29)23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27)
InChIKeyHRSVBHSVNLPDJH-UHFFFAOYSA-N
XLogP1.78
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (CID 59748971) is tert-butyl 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 tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate is CC(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 tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is HRSVBHSVNLPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O6S2/c1-15(2,3)30-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)12(31(21,26)27)9-13(11)32(28,29)23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27).
What are the key properties of tert-butyl 1,1-dioxo-7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1λ6,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 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 500.52 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 59748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).