5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole

C21H23ClN4O5S — CID 24585756

IUPAC5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H23ClN4O5S/c1-29-16-6-8-17(9-7-16)30-15-20-23-21(31-24-20)14-25-10-12-26(13-11-25)32(27,28)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3
InChIKeyLCGVRKINLNNRMP-UHFFFAOYSA-N
MW478.96 g/mol
LogP2.82
Rot. Bonds8

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

5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 24585756) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID24585756
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C21H23ClN4O5S/c1-29-16-6-8-17(9-7-16)30-15-20-23-21(31-24-20)14-25-10-12-26(13-11-25)32(27,28)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3
InChIKeyLCGVRKINLNNRMP-UHFFFAOYSA-N
XLogP2.82
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole (CID 24585756) is 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole is COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is LCGVRKINLNNRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-29-16-6-8-17(9-7-16)30-15-20-23-21(31-24-20)14-25-10-12-26(13-11-25)32(27,28)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3.
What are the key properties of 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 478.96 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24585756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).