3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C21H23N3O6S — CID 22579451

IUPAC3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-28-16-9-8-15(18(12-16)29-2)13-22-20(25)10-11-21-23-19(24-30-21)14-31(26,27)17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyWDSBCZYIUSBRCF-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.31
Rot. Bonds10

About 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 22579451) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID22579451
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-28-16-9-8-15(18(12-16)29-2)13-22-20(25)10-11-21-23-19(24-30-21)14-31(26,27)17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyWDSBCZYIUSBRCF-UHFFFAOYSA-N
XLogP2.31
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2-methoxyphenyl)methyl]propanamide
CID 46355126
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 46355112
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 22579440
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 46354992
N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355087
N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355040
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 46355020
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 46355033
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 22579451) is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccccc3)no2)c(OC)c1.
What is the InChIKey of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is WDSBCZYIUSBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-28-16-9-8-15(18(12-16)29-2)13-22-20(25)10-11-21-23-19(24-30-21)14-31(26,27)17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 445.50 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 22579451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).