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

C17H23F3N4O4S2 — CID 163484417

IUPACtert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H23F3N4O4S2/c1-15(2,3)28-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)13(30(21,26)27)9-12(11)29-23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27)
InChIKeyCHIIKYJMFNMQAW-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.10
Rot. Bonds1

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

tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 163484417) has the molecular formula C17H23F3N4O4S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
PubChem CID163484417
Molecular FormulaC17H23F3N4O4S2
Molecular Weight468.52 g/mol
Exact Mass468.11
IUPAC Nametert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2
InChIInChI=1S/C17H23F3N4O4S2/c1-15(2,3)28-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)13(30(21,26)27)9-12(11)29-23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27)
InChIKeyCHIIKYJMFNMQAW-UHFFFAOYSA-N
XLogP3.10
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate (CID 163484417) is tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NSc1cc(S(N)(=O)=O)c(C(F)(F)F)cc1N2.
What is the InChIKey of tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is CHIIKYJMFNMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4S2/c1-15(2,3)28-14(25)24-6-4-16(5-7-24)22-11-8-10(17(18,19)20)13(30(21,26)27)9-12(11)29-23-16/h8-9,22-23H,4-7H2,1-3H3,(H2,21,26,27).
What are the key properties of tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 3.10, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-sulfamoyl-6-(trifluoromethyl)spiro[2,4-dihydro-1,2,4-benzothiadiazine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163484417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).