[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C22H21ClFN3O5S — CID 46519668

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)C3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1F
InChIInChI=1S/C22H21ClFN3O5S/c1-14-4-5-15(11-19(14)24)21-25-20(32-26-21)13-31-22(28)16-3-2-10-27(12-16)33(29,30)18-8-6-17(23)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3
InChIKeyWMMYFMCVWZHUQJ-UHFFFAOYSA-N
MW493.94 g/mol
LogP3.98
Rot. Bonds6

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 46519668) has the molecular formula C22H21ClFN3O5S and a molecular weight of 493.94 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID46519668
Molecular FormulaC22H21ClFN3O5S
Molecular Weight493.94 g/mol
Exact Mass493.09
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)C3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1F
InChIInChI=1S/C22H21ClFN3O5S/c1-14-4-5-15(11-19(14)24)21-25-20(32-26-21)13-31-22(28)16-3-2-10-27(12-16)33(29,30)18-8-6-17(23)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3
InChIKeyWMMYFMCVWZHUQJ-UHFFFAOYSA-N
XLogP3.98
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46511554
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46528740
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168155
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42918297
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659654
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936430
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30153369
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55427695
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 46519668) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is Cc1ccc(-c2noc(COC(=O)C3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is WMMYFMCVWZHUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S/c1-14-4-5-15(11-19(14)24)21-25-20(32-26-21)13-31-22(28)16-3-2-10-27(12-16)33(29,30)18-8-6-17(23)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 493.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).