4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C22H25FN4O5S — CID 59495808

IUPAC4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCCN(CC(C)C)c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H25FN4O5S/c1-5-27(12-13(2)3)19-9-7-15(11-18(19)26-33(4,30)31)21-24-20(25-32-21)14-6-8-16(22(28)29)17(23)10-14/h6-11,13,26H,5,12H2,1-4H3,(H,28,29)
InChIKeyKLNOHEDQZMHFOC-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.09
Rot. Bonds9

About 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 59495808) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID59495808
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCCN(CC(C)C)c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H25FN4O5S/c1-5-27(12-13(2)3)19-9-7-15(11-18(19)26-33(4,30)31)21-24-20(25-32-21)14-6-8-16(22(28)29)17(23)10-14/h6-11,13,26H,5,12H2,1-4H3,(H,28,29)
InChIKeyKLNOHEDQZMHFOC-UHFFFAOYSA-N
XLogP4.09
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid with MolForge

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Related Compounds

2-fluoro-4-[5-[3-(methanesulfonamidomethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 59495794
4-[5-[3-cyano-4-(6-methylheptyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 143784278
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843
2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 174613957
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92868277
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
N-[2-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120864944
N-[1-(ethoxyamino)propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668507
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 59495808) is 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CCN(CC(C)C)c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O.
What is the InChIKey of 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is KLNOHEDQZMHFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-5-27(12-13(2)3)19-9-7-15(11-18(19)26-33(4,30)31)21-24-20(25-32-21)14-6-8-16(22(28)29)17(23)10-14/h6-11,13,26H,5,12H2,1-4H3,(H,28,29).
What are the key properties of 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[ethyl(2-methylpropyl)amino]-3-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 59495808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).