[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone

C17H20ClN3O4S — CID 53133834

IUPAC[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2nc(CCS(=O)(=O)c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C17H20ClN3O4S/c1-12-6-9-21(10-7-12)17(22)16-19-15(20-25-16)8-11-26(23,24)14-4-2-13(18)3-5-14/h2-5,12H,6-11H2,1H3
InChIKeyKZMBAVMMBRIHEX-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.61
Rot. Bonds5

About [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone

[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 53133834) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID53133834
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2nc(CCS(=O)(=O)c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C17H20ClN3O4S/c1-12-6-9-21(10-7-12)17(22)16-19-15(20-25-16)8-11-26(23,24)14-4-2-13(18)3-5-14/h2-5,12H,6-11H2,1H3
InChIKeyKZMBAVMMBRIHEX-UHFFFAOYSA-N
XLogP2.61
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 46354970
[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53133732
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
3-[2-(4-chlorophenyl)sulfonylethyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092677
3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133808
3-[2-(4-fluorophenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133909
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133966
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
3-[2-(4-chlorophenyl)sulfonylethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133847
N'-[2-(4-chlorophenyl)sulfonylethyl]-4-methylpiperidine-1-carboximidamide
CID 119112887
3-[2-(4-chlorophenyl)sulfonylethyl]-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133850
3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278419

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 53133834) is [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2nc(CCS(=O)(=O)c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KZMBAVMMBRIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-12-6-9-21(10-7-12)17(22)16-19-15(20-25-16)8-11-26(23,24)14-4-2-13(18)3-5-14/h2-5,12H,6-11H2,1H3.
What are the key properties of [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 397.88 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53133834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).