2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C24H20FN3O5S — CID 59495794

IUPAC2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNS(C)(=O)=O
InChIInChI=1S/C24H20FN3O5S/c1-14-5-3-4-6-18(14)19-9-8-16(11-17(19)13-26-34(2,31)32)23-27-22(28-33-23)15-7-10-20(24(29)30)21(25)12-15/h3-12,26H,13H2,1-2H3,(H,29,30)
InChIKeyXHXVWHDFAVQQES-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.27
Rot. Bonds7

About 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 59495794) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID59495794
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNS(C)(=O)=O
InChIInChI=1S/C24H20FN3O5S/c1-14-5-3-4-6-18(14)19-9-8-16(11-17(19)13-26-34(2,31)32)23-27-22(28-33-23)15-7-10-20(24(29)30)21(25)12-15/h3-12,26H,13H2,1-2H3,(H,29,30)
InChIKeyXHXVWHDFAVQQES-UHFFFAOYSA-N
XLogP4.27
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 143783912
2-chloro-4-[5-[3-ethyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid;ethane;formaldehyde
CID 143784186
methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
CID 143783905
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 58066379
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylbutanoic acid
CID 123463426
2-fluoro-4-[5-[3-methyl-4-(2-oxo-1-pyridinyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495767
N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 59495650
1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
CID 143784157

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 59495794) is 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNS(C)(=O)=O.
What is the InChIKey of 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is XHXVWHDFAVQQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-14-5-3-4-6-18(14)19-9-8-16(11-17(19)13-26-34(2,31)32)23-27-22(28-33-23)15-7-10-20(24(29)30)21(25)12-15/h3-12,26H,13H2,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 59495794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).