N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C20H21N3O4S — CID 23608394

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-13-23(28(24,25)18-11-5-15(2)6-12-18)14-19-21-20(22-27-19)16-7-9-17(26-3)10-8-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYRKBVVJMBIGTOB-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.43
Rot. Bonds8

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 23608394) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID23608394
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-13-23(28(24,25)18-11-5-15(2)6-12-18)14-19-21-20(22-27-19)16-7-9-17(26-3)10-8-16/h4-12H,1,13-14H2,2-3H3
InChIKeyYRKBVVJMBIGTOB-UHFFFAOYSA-N
XLogP3.43
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 8874420
4-methoxy-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 55680699
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
3-tert-butyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-prop-2-enylurea
CID 8895882
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-enoxy-N-prop-2-enylbenzamide
CID 8895053
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-N-prop-2-enylfuran-3-carboxamide
CID 6462227
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874507
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 8874467

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 23608394) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YRKBVVJMBIGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-13-23(28(24,25)18-11-5-15(2)6-12-18)14-19-21-20(22-27-19)16-7-9-17(26-3)10-8-16/h4-12H,1,13-14H2,2-3H3.
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 399.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 23608394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).