N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C21H22ClN3O6S — CID 46355087

IUPACN-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1cc(Cl)c(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1
InChIInChI=1S/C21H22ClN3O6S/c1-13-4-6-15(7-5-13)32(27,28)12-18-23-20(31-25-18)9-8-19(26)24-21-16(22)10-14(29-2)11-17(21)30-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26)
InChIKeyUKTZYNUPEKPYPN-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.59
Rot. Bonds9

About N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46355087) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46355087
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC NameN-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1cc(Cl)c(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1
InChIInChI=1S/C21H22ClN3O6S/c1-13-4-6-15(7-5-13)32(27,28)12-18-23-20(31-25-18)9-8-19(26)24-21-16(22)10-14(29-2)11-17(21)30-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26)
InChIKeyUKTZYNUPEKPYPN-UHFFFAOYSA-N
XLogP3.59
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355040
N-(2-chloro-4-methylphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355066
N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355041
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 22579451
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
N-(3-chloro-4-methylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355119
N-(2,6-dimethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801332
N-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801333
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-[(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-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46355087) is N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is COc1cc(Cl)c(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)c(OC)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is UKTZYNUPEKPYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-13-4-6-15(7-5-13)32(27,28)12-18-23-20(31-25-18)9-8-19(26)24-21-16(22)10-14(29-2)11-17(21)30-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,26).
What are the key properties of N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 479.94 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46355087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).