4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide

C20H16FN3O4S2 — CID 53126909

IUPAC4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1
InChIInChI=1S/C20H16FN3O4S2/c1-27-17-7-2-4-13(8-17)11-22-30(25,26)18-10-15(12-29-18)20-23-19(24-28-20)14-5-3-6-16(21)9-14/h2-10,12,22H,11H2,1H3
InChIKeyNJQICWKHKUOXTD-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.09
Rot. Bonds7

About 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide

4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide (PubChem CID 53126909) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide
PubChem CID53126909
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC Name4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide
SMILESCOc1cccc(CNS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1
InChIInChI=1S/C20H16FN3O4S2/c1-27-17-7-2-4-13(8-17)11-22-30(25,26)18-10-15(12-29-18)20-23-19(24-28-20)14-5-3-6-16(21)9-14/h2-10,12,22H,11H2,1H3
InChIKeyNJQICWKHKUOXTD-UHFFFAOYSA-N
XLogP4.09
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 155539552
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 53133541
N-cyclopentyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 53126864
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]thiophene-2-sulfonamide
CID 53126834
N-benzyl-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 53126844
N-[(3-methoxyphenyl)methyl]-4-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-2-sulfonamide
CID 53127446
N-[(2,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide
CID 46380285
3-(3-fluorophenyl)-5-(5-pyrrolidin-1-ylsulfonylthiophen-3-yl)-1,2,4-oxadiazole
CID 53126884
4-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]sulfonylmorpholine
CID 53126936
N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 35521904
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 53126848
N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 35521878

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide (CID 53126909) is 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide is COc1cccc(CNS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1.
What is the InChIKey of 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is NJQICWKHKUOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c1-27-17-7-2-4-13(8-17)11-22-30(25,26)18-10-15(12-29-18)20-23-19(24-28-20)14-5-3-6-16(21)9-14/h2-10,12,22H,11H2,1H3.
What are the key properties of 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide?
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 445.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 53126909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).