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

C21H19N3O4S3 — CID 45499939

IUPACN-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCOc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)c1
InChIInChI=1S/C21H19N3O4S3/c1-24(15-5-4-6-16(13-15)27-2)31(25,26)18-11-12-30-19(18)21-22-20(23-28-21)14-7-9-17(29-3)10-8-14/h4-13H,1-3H3
InChIKeyCSJXVBVFJBTPSX-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.02
Rot. Bonds7

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

N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (PubChem CID 45499939) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
PubChem CID45499939
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC NameN-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
SMILESCOc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)c1
InChIInChI=1S/C21H19N3O4S3/c1-24(15-5-4-6-16(13-15)27-2)31(25,26)18-11-12-30-19(18)21-22-20(23-28-21)14-7-9-17(29-3)10-8-14/h4-13H,1-3H3
InChIKeyCSJXVBVFJBTPSX-UHFFFAOYSA-N
XLogP5.02
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850139
N-(3,4-dimethoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 53077450
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 45498593
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-propan-2-ylphenyl)thiophene-3-sulfonamide
CID 53077432
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-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375414
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077452
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 53077475
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide (CID 45499939) is N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(SC)cc3)no2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
The InChIKey is CSJXVBVFJBTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-24(15-5-4-6-16(13-15)27-2)31(25,26)18-11-12-30-19(18)21-22-20(23-28-21)14-7-9-17(29-3)10-8-14/h4-13H,1-3H3.
What are the key properties of N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide?
N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide has a molecular weight of 473.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-N-methyl-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 45499939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).