2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid

C27H29ClFNO6S — CID 54585897

IUPAC2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC
InChIInChI=1S/C27H29ClFNO6S/c1-5-6-16-30(22-9-7-8-21(17(22)2)19-10-12-20(28)13-11-19)37(33,34)24-15-14-23(25(29)26(24)35-4)36-18(3)27(31)32/h7-15,18H,5-6,16H2,1-4H3,(H,31,32)
InChIKeyLDQJXWUERFBNNP-UHFFFAOYSA-N
MW550.05 g/mol
LogP6.31
Rot. Bonds11

About 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid

2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid (PubChem CID 54585897) has the molecular formula C27H29ClFNO6S and a molecular weight of 550.05 g/mol. Its IUPAC name is 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
PubChem CID54585897
Molecular FormulaC27H29ClFNO6S
Molecular Weight550.05 g/mol
Exact Mass549.14
IUPAC Name2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC
InChIInChI=1S/C27H29ClFNO6S/c1-5-6-16-30(22-9-7-8-21(17(22)2)19-10-12-20(28)13-11-19)37(33,34)24-15-14-23(25(29)26(24)35-4)36-18(3)27(31)32/h7-15,18H,5-6,16H2,1-4H3,(H,31,32)
InChIKeyLDQJXWUERFBNNP-UHFFFAOYSA-N
XLogP6.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54582993
2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54581011
2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54583998
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid
CID 54580964
2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54586870
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
CID 100820120
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
CID 59736997
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 174492130
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359
N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174588783

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid (CID 54585897) is 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid is CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC.
What is the InChIKey of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid?
The InChIKey is LDQJXWUERFBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO6S/c1-5-6-16-30(22-9-7-8-21(17(22)2)19-10-12-20(28)13-11-19)37(33,34)24-15-14-23(25(29)26(24)35-4)36-18(3)27(31)32/h7-15,18H,5-6,16H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid?
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid has a molecular weight of 550.05 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 54585897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).