3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

C22H23ClN4O4S — CID 46354982

IUPAC3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O4S/c23-17-5-4-6-18(15-17)26-11-13-27(14-12-26)22(28)10-9-21-24-20(25-31-21)16-32(29,30)19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyDEPUNHIGQIGKLR-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.98
Rot. Bonds7

About 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 46354982) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID46354982
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O4S/c23-17-5-4-6-18(15-17)26-11-13-27(14-12-26)22(28)10-9-21-24-20(25-31-21)16-32(29,30)19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
InChIKeyDEPUNHIGQIGKLR-UHFFFAOYSA-N
XLogP2.98
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 22579433
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 46354995
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679231
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110330822
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 46355033
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2595436

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one (CID 46354982) is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DEPUNHIGQIGKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c23-17-5-4-6-18(15-17)26-11-13-27(14-12-26)22(28)10-9-21-24-20(25-31-21)16-32(29,30)19-7-2-1-3-8-19/h1-8,15H,9-14,16H2.
What are the key properties of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one?
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 474.97 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46354982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).