tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate

C16H21F2NO4S2 — CID 164671381

IUPACtert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H21F2NO4S2/c1-16(2,3)23-15(20)19-9-8-14(25(18,21)22)13(10-19)24-12-6-4-11(17)5-7-12/h4-7,13-14H,8-10H2,1-3H3
InChIKeyARKSJZJSOIPDLU-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate (PubChem CID 164671381) has the molecular formula C16H21F2NO4S2 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
PubChem CID164671381
Molecular FormulaC16H21F2NO4S2
Molecular Weight393.48 g/mol
Exact Mass393.09
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H21F2NO4S2/c1-16(2,3)23-15(20)19-9-8-14(25(18,21)22)13(10-19)24-12-6-4-11(17)5-7-12/h4-7,13-14H,8-10H2,1-3H3
InChIKeyARKSJZJSOIPDLU-UHFFFAOYSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate (CID 164671381) is tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C(Sc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate?
The InChIKey is ARKSJZJSOIPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4S2/c1-16(2,3)23-15(20)19-9-8-14(25(18,21)22)13(10-19)24-12-6-4-11(17)5-7-12/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 164671381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).