1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate

C19H18FN3O5S — CID 55536989

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C19H18FN3O5S/c1-11-7-8-13(10-16(11)20)17-21-18(28-22-17)12(2)27-19(24)14-5-4-6-15(9-14)23-29(3,25)26/h4-10,12,23H,1-3H3
InChIKeySRPJZLBMBWLVSX-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.47
Rot. Bonds6

About 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate (PubChem CID 55536989) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
PubChem CID55536989
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
SMILESCc1ccc(-c2noc(C(C)OC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C19H18FN3O5S/c1-11-7-8-13(10-16(11)20)17-21-18(28-22-17)12(2)27-19(24)14-5-4-6-15(9-14)23-29(3,25)26/h4-10,12,23H,1-3H3
InChIKeySRPJZLBMBWLVSX-UHFFFAOYSA-N
XLogP3.47
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate with MolForge

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Related Compounds

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
CID 46567435
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704859
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55530797
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46573945
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 55529883
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563457
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55524855

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate (CID 55536989) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate is Cc1ccc(-c2noc(C(C)OC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate?
The InChIKey is SRPJZLBMBWLVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-11-7-8-13(10-16(11)20)17-21-18(28-22-17)12(2)27-19(24)14-5-4-6-15(9-14)23-29(3,25)26/h4-10,12,23H,1-3H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate has a molecular weight of 419.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 55536989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).