4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline

C22H19N3O5S — CID 140927841

IUPAC4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline
SMILESCOc1ccc(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(N)cc3)n2)cc1OC
InChIInChI=1S/C22H19N3O5S/c1-28-18-12-7-14(13-19(18)29-2)21-24-22(30-25-21)17-5-3-4-6-20(17)31(26,27)16-10-8-15(23)9-11-16/h3-13H,23H2,1-2H3
InChIKeyOBAWIXXUJIPOQM-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.84
Rot. Bonds6

About 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline

4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline (PubChem CID 140927841) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline.

Molecular Properties

Compound Name4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline
PubChem CID140927841
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline
SMILESCOc1ccc(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(N)cc3)n2)cc1OC
InChIInChI=1S/C22H19N3O5S/c1-28-18-12-7-14(13-19(18)29-2)21-24-22(30-25-21)17-5-3-4-6-20(17)31(26,27)16-10-8-15(23)9-11-16/h3-13H,23H2,1-2H3
InChIKeyOBAWIXXUJIPOQM-UHFFFAOYSA-N
XLogP3.84
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-5-[2-(4-methylphenyl)sulfonylphenyl]-1,2,4-oxadiazole
CID 140927874
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 45493199
4-(2-methoxyphenyl)sulfonylaniline
CID 10801498
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 35521934
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzamide
CID 3159477
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 50841866
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline?
The IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline (CID 140927841) is 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline.
What is the SMILES notation for 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline?
The canonical SMILES for 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline is COc1ccc(-c2noc(-c3ccccc3S(=O)(=O)c3ccc(N)cc3)n2)cc1OC.
What is the InChIKey of 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline?
The InChIKey is OBAWIXXUJIPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-28-18-12-7-14(13-19(18)29-2)21-24-22(30-25-21)17-5-3-4-6-20(17)31(26,27)16-10-8-15(23)9-11-16/h3-13H,23H2,1-2H3.
What are the key properties of 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline?
4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline has a molecular weight of 437.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]sulfonylaniline is sourced from PubChem (CID 140927841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).