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

C20H16BrN3O3S2 — CID 53077498

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C20H16BrN3O3S2/c1-13-6-5-7-14(12-13)24(2)29(25,26)17-10-11-28-18(17)20-22-19(23-27-20)15-8-3-4-9-16(15)21/h3-12H,1-2H3
InChIKeyKPOPNMILAXFGQO-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.36
Rot. Bonds5

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

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide (PubChem CID 53077498) has the molecular formula C20H16BrN3O3S2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide
PubChem CID53077498
Molecular FormulaC20H16BrN3O3S2
Molecular Weight490.40 g/mol
Exact Mass488.98
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide
SMILESCc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Br)no2)c1
InChIInChI=1S/C20H16BrN3O3S2/c1-13-6-5-7-14(12-13)24(2)29(25,26)17-10-11-28-18(17)20-22-19(23-27-20)15-8-3-4-9-16(15)21/h3-12H,1-2H3
InChIKeyKPOPNMILAXFGQO-UHFFFAOYSA-N
XLogP5.36
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375490
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375708
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077452
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
N-methyl-N-(4-methylphenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375407
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375759
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375414
N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 45499939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide (CID 53077498) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide is Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccccc3Br)no2)c1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide?
The InChIKey is KPOPNMILAXFGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S2/c1-13-6-5-7-14(12-13)24(2)29(25,26)17-10-11-28-18(17)20-22-19(23-27-20)15-8-3-4-9-16(15)21/h3-12H,1-2H3.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide has a molecular weight of 490.40 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-methylphenyl)thiophene-3-sulfonamide is sourced from PubChem (CID 53077498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).