N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide

C21H18ClN3O4S2 — CID 53077475

IUPACN-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O4S2/c1-3-28-17-10-4-14(5-11-17)20-23-21(29-24-20)19-18(12-13-30-19)31(26,27)25(2)16-8-6-15(22)7-9-16/h4-13H,3H2,1-2H3
InChIKeyLAKNRDNMONBBSQ-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.34
Rot. Bonds7

About N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide

N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide (PubChem CID 53077475) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
PubChem CID53077475
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC NameN-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
SMILESCCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O4S2/c1-3-28-17-10-4-14(5-11-17)20-23-21(29-24-20)19-18(12-13-30-19)31(26,27)25(2)16-8-6-15(22)7-9-16/h4-13H,3H2,1-2H3
InChIKeyLAKNRDNMONBBSQ-UHFFFAOYSA-N
XLogP5.34
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethylphenyl)-N-methylthiophene-3-sulfonamide
CID 30850119
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide
CID 30850142
2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-N-methylthiophene-3-sulfonamide
CID 30850192
2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-methylphenyl)thiophene-3-sulfonamide
CID 27375392
N-(4-fluorophenyl)-N-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 27375494
N-(4-chlorophenyl)-N-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-sulfonamide
CID 30850188
N-(4-fluorophenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375148
2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-propan-2-ylphenyl)thiophene-3-sulfonamide
CID 53077432
N-(3-chloro-4-methoxyphenyl)-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 27375524
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethoxyphenyl)-N-methylthiophene-3-sulfonamide
CID 53077459
N-(4-ethoxyphenyl)-N,2-dimethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821938
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)-N-methylthiophene-3-sulfonamide
CID 27375451

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide (CID 53077475) is N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide is CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
The InChIKey is LAKNRDNMONBBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c1-3-28-17-10-4-14(5-11-17)20-23-21(29-24-20)19-18(12-13-30-19)31(26,27)25(2)16-8-6-15(22)7-9-16/h4-13H,3H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide?
N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide has a molecular weight of 475.98 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 53077475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).