4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid

C20H18ClN3O5S — CID 647484

IUPAC4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-17-4-2-1-3-16(17)18-22-19(29-23-18)13-9-11-24(12-10-13)30(27,28)15-7-5-14(6-8-15)20(25)26/h1-8,13H,9-12H2,(H,25,26)
InChIKeyJDKXOXBJPNVLSA-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 647484) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID647484
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-17-4-2-1-3-16(17)18-22-19(29-23-18)13-9-11-24(12-10-13)30(27,28)15-7-5-14(6-8-15)20(25)26/h1-8,13H,9-12H2,(H,25,26)
InChIKeyJDKXOXBJPNVLSA-UHFFFAOYSA-N
XLogP3.66
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid (CID 647484) is 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Cl)no3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JDKXOXBJPNVLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-17-4-2-1-3-16(17)18-22-19(29-23-18)13-9-11-24(12-10-13)30(27,28)15-7-5-14(6-8-15)20(25)26/h1-8,13H,9-12H2,(H,25,26).
What are the key properties of 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 447.90 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).