3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

C14H17ClN4O4S — CID 118385233

IUPAC3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(CCl)no3)CC2)cc1
InChIInChI=1S/C14H17ClN4O4S/c1-22-11-2-4-12(5-3-11)24(20,21)19-8-6-18(7-9-19)14-16-13(10-15)17-23-14/h2-5H,6-10H2,1H3
InChIKeyYTXZLFBICIBIJK-UHFFFAOYSA-N
MW372.83 g/mol
LogP1.33
Rot. Bonds5

About 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole

3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (PubChem CID 118385233) has the molecular formula C14H17ClN4O4S and a molecular weight of 372.83 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
PubChem CID118385233
Molecular FormulaC14H17ClN4O4S
Molecular Weight372.83 g/mol
Exact Mass372.07
IUPAC Name3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(CCl)no3)CC2)cc1
InChIInChI=1S/C14H17ClN4O4S/c1-22-11-2-4-12(5-3-11)24(20,21)19-8-6-18(7-9-19)14-16-13(10-15)17-23-14/h2-5H,6-10H2,1H3
InChIKeyYTXZLFBICIBIJK-UHFFFAOYSA-N
XLogP1.33
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazol-3-yl]methanol
CID 118384872
3-tert-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385016
ethyl 5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 126664164
3-cyclohexyl-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384865
3-(cyclopropylmethyl)-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118385082
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384861
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole (CID 118385233) is 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCN(c3nc(CCl)no3)CC2)cc1.
What is the InChIKey of 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
The InChIKey is YTXZLFBICIBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4S/c1-22-11-2-4-12(5-3-11)24(20,21)19-8-6-18(7-9-19)14-16-13(10-15)17-23-14/h2-5H,6-10H2,1H3.
What are the key properties of 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole?
3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole has a molecular weight of 372.83 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118385233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).