tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate

C22H24ClF2NO4S — CID 59750843

IUPACtert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClF2NO4S/c1-21(2,3)30-20(27)26-12-10-22(11-13-26,18-14-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h4-9,14H,10-13H2,1-3H3
InChIKeyZEDQSACQDUFMDE-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate (PubChem CID 59750843) has the molecular formula C22H24ClF2NO4S and a molecular weight of 471.95 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
PubChem CID59750843
Molecular FormulaC22H24ClF2NO4S
Molecular Weight471.95 g/mol
Exact Mass471.11
IUPAC Nametert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClF2NO4S/c1-21(2,3)30-20(27)26-12-10-22(11-13-26,18-14-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h4-9,14H,10-13H2,1-3H3
InChIKeyZEDQSACQDUFMDE-UHFFFAOYSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
ethyl 4-(4-chlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperidine-1-carboxylate
CID 11351105
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutylidene]-1,1,1-trifluoromethanesulfonamide
CID 143883254
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate (CID 59750843) is tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
The InChIKey is ZEDQSACQDUFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2NO4S/c1-21(2,3)30-20(27)26-12-10-22(11-13-26,18-14-16(24)6-9-19(18)25)31(28,29)17-7-4-15(23)5-8-17/h4-9,14H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate has a molecular weight of 471.95 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 59750843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).