4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid

C23H22ClFN2O5S — CID 58398387

IUPAC4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid
SMILESCc1cc(N(CC(C)F)S(=O)(=O)c2ccccn2)c(OCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C23H22ClFN2O5S/c1-15-11-20(27(13-16(2)25)33(30,31)22-5-3-4-10-26-22)21(12-19(15)24)32-14-17-6-8-18(9-7-17)23(28)29/h3-12,16H,13-14H2,1-2H3,(H,28,29)
InChIKeyMTDXOWBRYCFZBW-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.87
Rot. Bonds9

About 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid

4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid (PubChem CID 58398387) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid
PubChem CID58398387
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Name4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid
SMILESCc1cc(N(CC(C)F)S(=O)(=O)c2ccccn2)c(OCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C23H22ClFN2O5S/c1-15-11-20(27(13-16(2)25)33(30,31)22-5-3-4-10-26-22)21(12-19(15)24)32-14-17-6-8-18(9-7-17)23(28)29/h3-12,16H,13-14H2,1-2H3,(H,28,29)
InChIKeyMTDXOWBRYCFZBW-UHFFFAOYSA-N
XLogP4.87
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid (CID 58398387) is 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid is Cc1cc(N(CC(C)F)S(=O)(=O)c2ccccn2)c(OCc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid?
The InChIKey is MTDXOWBRYCFZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-15-11-20(27(13-16(2)25)33(30,31)22-5-3-4-10-26-22)21(12-19(15)24)32-14-17-6-8-18(9-7-17)23(28)29/h3-12,16H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid?
4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid has a molecular weight of 492.96 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-fluoropropyl(pyridin-2-ylsulfonyl)amino]-4-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 58398387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).