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

C21H18FN3O3S2 — CID 27375513

IUPACN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)c1
InChIInChI=1S/C21H18FN3O3S2/c1-13-5-4-6-15(11-13)20-23-21(28-24-20)19-18(9-10-29-19)30(26,27)25(3)16-8-7-14(2)17(22)12-16/h4-12H,1-3H3
InChIKeyNJUPKNAAFVAOHA-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.05
Rot. Bonds5

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

N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 27375513) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID27375513
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)c1
InChIInChI=1S/C21H18FN3O3S2/c1-13-5-4-6-15(11-13)20-23-21(28-24-20)19-18(9-10-29-19)30(26,27)25(3)16-8-7-14(2)17(22)12-16/h4-12H,1-3H3
InChIKeyNJUPKNAAFVAOHA-UHFFFAOYSA-N
XLogP5.05
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 27375513) is N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(C)c(F)c3)n2)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is NJUPKNAAFVAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-13-5-4-6-15(11-13)20-23-21(28-24-20)19-18(9-10-29-19)30(26,27)25(3)16-8-7-14(2)17(22)12-16/h4-12H,1-3H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N-methyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 27375513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).