N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

C21H18FN3O3S3 — CID 27375522

IUPACN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1
InChIInChI=1S/C21H18FN3O3S3/c1-13-4-7-15(12-17(13)22)25(2)31(26,27)18-10-11-30-19(18)21-23-20(24-28-21)14-5-8-16(29-3)9-6-14/h4-12H,1-3H3
InChIKeyISWYOWNHNOYUFU-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.46
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide

N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 27375522) has the molecular formula C21H18FN3O3S3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID27375522
Molecular FormulaC21H18FN3O3S3
Molecular Weight475.59 g/mol
Exact Mass475.05
IUPAC NameN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1
InChIInChI=1S/C21H18FN3O3S3/c1-13-4-7-15(12-17(13)22)25(2)31(26,27)18-10-11-30-19(18)21-23-20(24-28-21)14-5-8-16(29-3)9-6-14/h4-12H,1-3H3
InChIKeyISWYOWNHNOYUFU-UHFFFAOYSA-N
XLogP5.46
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 27375522) is N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is CSc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)cc1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is ISWYOWNHNOYUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S3/c1-13-4-7-15(12-17(13)22)25(2)31(26,27)18-10-11-30-19(18)21-23-20(24-28-21)14-5-8-16(29-3)9-6-14/h4-12H,1-3H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 475.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 27375522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).