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

C21H18FN3O5S2 — CID 50821998

IUPACN-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)c1
InChIInChI=1S/C21H18FN3O5S2/c1-12-19(32(26,27)25-16-10-15(28-2)8-9-17(16)29-3)11-18(31-12)21-23-20(24-30-21)13-4-6-14(22)7-5-13/h4-11,25H,1-3H3
InChIKeyBEKMLVCEZMTEJK-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.73
Rot. Bonds7

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

N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (PubChem CID 50821998) has the molecular formula C21H18FN3O5S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
PubChem CID50821998
Molecular FormulaC21H18FN3O5S2
Molecular Weight475.52 g/mol
Exact Mass475.07
IUPAC NameN-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)c1
InChIInChI=1S/C21H18FN3O5S2/c1-12-19(32(26,27)25-16-10-15(28-2)8-9-17(16)29-3)11-18(31-12)21-23-20(24-30-21)13-4-6-14(22)7-5-13/h4-11,25H,1-3H3
InChIKeyBEKMLVCEZMTEJK-UHFFFAOYSA-N
XLogP4.73
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821726
5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-2-methylthiophene-3-sulfonamide
CID 50821175
N-(2,5-dimethoxyphenyl)-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53079287
N-(4-fluoro-2-methylphenyl)-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821747
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
N-(2-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821260
N-[(4-fluorophenyl)methyl]-2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophene-3-sulfonamide
CID 50821963
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821332
N-(5-chloro-2-methoxyphenyl)-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophene-3-sulfonamide
CID 53041645
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 50841866
N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 35521904
N-(2,5-dimethoxyphenyl)-2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128148

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide (CID 50821998) is N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
The InChIKey is BEKMLVCEZMTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S2/c1-12-19(32(26,27)25-16-10-15(28-2)8-9-17(16)29-3)11-18(31-12)21-23-20(24-30-21)13-4-6-14(22)7-5-13/h4-11,25H,1-3H3.
What are the key properties of N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide?
N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide has a molecular weight of 475.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 50821998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).