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

C19H21N3O5S — CID 50823187

IUPACN-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(Cc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C19H21N3O5S/c1-4-28(23,24)22-15-8-6-14(7-9-15)19-20-18(27-21-19)12-13-5-10-16(25-2)17(11-13)26-3/h5-11,22H,4,12H2,1-3H3
InChIKeyGGIZNLXQDMNFNC-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.11
Rot. Bonds8

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

N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (PubChem CID 50823187) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
PubChem CID50823187
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(Cc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C19H21N3O5S/c1-4-28(23,24)22-15-8-6-14(7-9-15)19-20-18(27-21-19)12-13-5-10-16(25-2)17(11-13)26-3/h5-11,22H,4,12H2,1-3H3
InChIKeyGGIZNLXQDMNFNC-UHFFFAOYSA-N
XLogP3.11
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
5-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1105282
N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823172
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
2-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)ethanesulfonamide
CID 110673808
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
N-[(3,4-dimethoxyphenyl)methyl]-4-(ethylsulfonylamino)-N-methylbenzamide
CID 92679282
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46365752
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (CID 50823187) is N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2noc(Cc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The InChIKey is GGIZNLXQDMNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-28(23,24)22-15-8-6-14(7-9-15)19-20-18(27-21-19)12-13-5-10-16(25-2)17(11-13)26-3/h5-11,22H,4,12H2,1-3H3.
What are the key properties of N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 50823187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).