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

C22H20FN3O4S2 — CID 50821197

IUPACN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-4-29-18-10-8-17(9-11-18)26(3)32(27,28)20-13-19(31-14(20)2)22-24-21(25-30-22)15-6-5-7-16(23)12-15/h5-13H,4H2,1-3H3
InChIKeyDPXKBBZXTGKTOH-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.14
Rot. Bonds7

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

N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide (PubChem CID 50821197) has the molecular formula C22H20FN3O4S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
PubChem CID50821197
Molecular FormulaC22H20FN3O4S2
Molecular Weight473.55 g/mol
Exact Mass473.09
IUPAC NameN-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-4-29-18-10-8-17(9-11-18)26(3)32(27,28)20-13-19(31-14(20)2)22-24-21(25-30-22)15-6-5-7-16(23)12-15/h5-13H,4H2,1-3H3
InChIKeyDPXKBBZXTGKTOH-UHFFFAOYSA-N
XLogP5.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821938
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821332
N,N-diethyl-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821371
5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-2-methylthiophene-3-sulfonamide
CID 50821175
N-(2-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821260
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
2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylphenyl)-N-methylthiophene-3-sulfonamide
CID 30850119
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 53077475
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498605
N-cyclohexyl-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821802

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide (CID 50821197) is N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide is CCOc1ccc(N(C)S(=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]-N,2-dimethylthiophene-3-sulfonamide?
The InChIKey is DPXKBBZXTGKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S2/c1-4-29-18-10-8-17(9-11-18)26(3)32(27,28)20-13-19(31-14(20)2)22-24-21(25-30-22)15-6-5-7-16(23)12-15/h5-13H,4H2,1-3H3.
What are the key properties of N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide?
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide has a molecular weight of 473.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 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]-N,2-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 50821197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).