3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole

C21H22ClN3O4S — CID 53130823

IUPAC3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)no2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-14-6-7-18(13-19(14)22)30(26,27)25-10-8-15(9-11-25)20-23-21(29-24-20)16-4-3-5-17(12-16)28-2/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyDTYRVDNCUSZLCF-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.28
Rot. Bonds5

About 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole

3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53130823) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53130823
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)no2)c1
InChIInChI=1S/C21H22ClN3O4S/c1-14-6-7-18(13-19(14)22)30(26,27)25-10-8-15(9-11-25)20-23-21(29-24-20)16-4-3-5-17(12-16)28-2/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyDTYRVDNCUSZLCF-UHFFFAOYSA-N
XLogP4.28
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130806
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130827
5-(3-methoxyphenyl)-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130809
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
methyl 2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylbenzoate
CID 53130831
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130859
3-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 53130869
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 46392932
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 53130823) is 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)no2)c1.
What is the InChIKey of 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is DTYRVDNCUSZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14-6-7-18(13-19(14)22)30(26,27)25-10-8-15(9-11-25)20-23-21(29-24-20)16-4-3-5-17(12-16)28-2/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 447.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).