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

C18H16FN3O5S — CID 46567435

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C18H16FN3O5S/c1-11-6-7-12(9-15(11)19)17-20-16(27-21-17)10-26-18(23)13-4-3-5-14(8-13)22-28(2,24)25/h3-9,22H,10H2,1-2H3
InChIKeyYXZREVBQJUWENT-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.91
Rot. Bonds6

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

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate (PubChem CID 46567435) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
PubChem CID46567435
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C18H16FN3O5S/c1-11-6-7-12(9-15(11)19)17-20-16(27-21-17)10-26-18(23)13-4-3-5-14(8-13)22-28(2,24)25/h3-9,22H,10H2,1-2H3
InChIKeyYXZREVBQJUWENT-UHFFFAOYSA-N
XLogP2.91
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
CID 55536989
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate
CID 46511521
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 55512514
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-1-ylacetate
CID 46511613
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-difluorobenzoate
CID 46856583
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 55512008
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16558838

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate (CID 46567435) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate is Cc1ccc(-c2noc(COC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate?
The InChIKey is YXZREVBQJUWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-11-6-7-12(9-15(11)19)17-20-16(27-21-17)10-26-18(23)13-4-3-5-14(8-13)22-28(2,24)25/h3-9,22H,10H2,1-2H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate has a molecular weight of 405.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 46567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).