5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

C21H22Cl2N4O4S — CID 43056133

IUPAC5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)cc1
InChIInChI=1S/C21H22Cl2N4O4S/c1-2-30-16-8-6-15(7-9-16)21-24-19(31-25-21)14-26-10-12-27(13-11-26)32(28,29)18-5-3-4-17(22)20(18)23/h3-9H,2,10-14H2,1H3
InChIKeyXNIBEGHTYJIJJQ-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.95
Rot. Bonds7

About 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole

5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 43056133) has the molecular formula C21H22Cl2N4O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
PubChem CID43056133
Molecular FormulaC21H22Cl2N4O4S
Molecular Weight497.40 g/mol
Exact Mass496.07
IUPAC Name5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)cc1
InChIInChI=1S/C21H22Cl2N4O4S/c1-2-30-16-8-6-15(7-9-16)21-24-19(31-25-21)14-26-10-12-27(13-11-26)32(28,29)18-5-3-4-17(22)20(18)23/h3-9H,2,10-14H2,1H3
InChIKeyXNIBEGHTYJIJJQ-UHFFFAOYSA-N
XLogP3.95
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 24585756
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
5-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 32873847
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 55571906
3-(4-methoxyphenyl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 24627197
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 38157053
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55663484
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24627201

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole (CID 43056133) is 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is XNIBEGHTYJIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4S/c1-2-30-16-8-6-15(7-9-16)21-24-19(31-25-21)14-26-10-12-27(13-11-26)32(28,29)18-5-3-4-17(22)20(18)23/h3-9H,2,10-14H2,1H3.
What are the key properties of 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 497.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 43056133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).