4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid

C24H25FN2O5S — CID 58398394

IUPAC4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(CC(C)F)S(=O)(=O)c2cccnc2)cc1C
InChIInChI=1S/C24H25FN2O5S/c1-16-11-22(27(14-18(3)25)33(30,31)21-5-4-10-26-13-21)23(12-17(16)2)32-15-19-6-8-20(9-7-19)24(28)29/h4-13,18H,14-15H2,1-3H3,(H,28,29)
InChIKeyXYADXJBIGUQGNK-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.53
Rot. Bonds9

About 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid

4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid (PubChem CID 58398394) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid
PubChem CID58398394
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(CC(C)F)S(=O)(=O)c2cccnc2)cc1C
InChIInChI=1S/C24H25FN2O5S/c1-16-11-22(27(14-18(3)25)33(30,31)21-5-4-10-26-13-21)23(12-17(16)2)32-15-19-6-8-20(9-7-19)24(28)29/h4-13,18H,14-15H2,1-3H3,(H,28,29)
InChIKeyXYADXJBIGUQGNK-UHFFFAOYSA-N
XLogP4.53
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid (CID 58398394) is 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid is Cc1cc(OCc2ccc(C(=O)O)cc2)c(N(CC(C)F)S(=O)(=O)c2cccnc2)cc1C.
What is the InChIKey of 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid?
The InChIKey is XYADXJBIGUQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-16-11-22(27(14-18(3)25)33(30,31)21-5-4-10-26-13-21)23(12-17(16)2)32-15-19-6-8-20(9-7-19)24(28)29/h4-13,18H,14-15H2,1-3H3,(H,28,29).
What are the key properties of 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid?
4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-fluoropropyl(pyridin-3-ylsulfonyl)amino]-4,5-dimethylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 58398394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).