N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide

C21H18FN3O4S2 — CID 50821332

IUPACN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)cc1
InChIInChI=1S/C21H18FN3O4S2/c1-3-28-17-9-7-16(8-10-17)25-31(26,27)19-12-18(30-13(19)2)21-23-20(24-29-21)14-5-4-6-15(22)11-14/h4-12,25H,3H2,1-2H3
InChIKeySJLJJNNHGFSWLI-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.11
Rot. Bonds7

About N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide

N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (PubChem CID 50821332) has the molecular formula C21H18FN3O4S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
PubChem CID50821332
Molecular FormulaC21H18FN3O4S2
Molecular Weight459.52 g/mol
Exact Mass459.07
IUPAC NameN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)cc1
InChIInChI=1S/C21H18FN3O4S2/c1-3-28-17-9-7-16(8-10-17)25-31(26,27)19-12-18(30-13(19)2)21-23-20(24-29-21)14-5-4-6-15(22)11-14/h4-12,25H,3H2,1-2H3
InChIKeySJLJJNNHGFSWLI-UHFFFAOYSA-N
XLogP5.11
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-2-methylthiophene-3-sulfonamide
CID 50821175
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
CID 50821197
N-(2-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821260
N,N-diethyl-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821371
N-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821726
N-(4-fluoro-2-methylphenyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821747
N-(4-ethoxyphenyl)-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821938
N-(4-ethoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 53042625
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821350
ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate
CID 94090908
N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821998
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (CID 50821332) is N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is CCOc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The InChIKey is SJLJJNNHGFSWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2/c1-3-28-17-9-7-16(8-10-17)25-31(26,27)19-12-18(30-13(19)2)21-23-20(24-29-21)14-5-4-6-15(22)11-14/h4-12,25H,3H2,1-2H3.
What are the key properties of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide has a molecular weight of 459.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 50821332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).