3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide

C21H22ClN3O4S — CID 46355033

IUPAC3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)NCCCc1ccccc1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-10-18(11-9-17)30(27,28)15-19-24-21(29-25-19)13-12-20(26)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,23,26)
InChIKeyMTORPJWBTKOPLA-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.38
Rot. Bonds10

About 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide

3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 46355033) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
PubChem CID46355033
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)NCCCc1ccccc1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-10-18(11-9-17)30(27,28)15-19-24-21(29-25-19)13-12-20(26)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,23,26)
InChIKeyMTORPJWBTKOPLA-UHFFFAOYSA-N
XLogP3.38
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 22579440
N-[(4-chlorophenyl)methyl]-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355104
N-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801333
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 46355020
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 46354992
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46354981
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92893111
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46355126
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 46355112
3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide (CID 46355033) is 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide is O=C(CCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1)NCCCc1ccccc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is MTORPJWBTKOPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c22-17-8-10-18(11-9-17)30(27,28)15-19-24-21(29-25-19)13-12-20(26)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,23,26).
What are the key properties of 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide?
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 447.94 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 46355033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).