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

C21H16F3N3O3S2 — CID 27375407

IUPACN-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H16F3N3O3S2/c1-13-6-8-16(9-7-13)27(2)32(28,29)17-10-11-31-18(17)20-25-19(26-30-20)14-4-3-5-15(12-14)21(22,23)24/h3-12H,1-2H3
InChIKeySVLDNKYCYMYKPR-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.62
Rot. Bonds5

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

N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 27375407) has the molecular formula C21H16F3N3O3S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID27375407
Molecular FormulaC21H16F3N3O3S2
Molecular Weight479.51 g/mol
Exact Mass479.06
IUPAC NameN-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H16F3N3O3S2/c1-13-6-8-16(9-7-13)27(2)32(28,29)17-10-11-31-18(17)20-25-19(26-30-20)14-4-3-5-15(12-14)21(22,23)24/h3-12H,1-2H3
InChIKeySVLDNKYCYMYKPR-UHFFFAOYSA-N
XLogP5.62
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-methylphenyl)thiophene-3-sulfonamide
CID 27375392
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-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
N-(4-fluorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375490
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 27375407) is N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is SVLDNKYCYMYKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S2/c1-13-6-8-16(9-7-13)27(2)32(28,29)17-10-11-31-18(17)20-25-19(26-30-20)14-4-3-5-15(12-14)21(22,23)24/h3-12H,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 479.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 27375407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).