2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

C19H20ClFN2O6S — CID 15714022

IUPAC2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESCC(NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyYWDJHKGXYDRFRH-UHFFFAOYSA-N
MW458.90 g/mol
LogP1.97
Rot. Bonds10

About 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (PubChem CID 15714022) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
PubChem CID15714022
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESCC(NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyYWDJHKGXYDRFRH-UHFFFAOYSA-N
XLogP1.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid
CID 88634370
(2S)-2-[[2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 67942585
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
2-[4-(2-aminoethyl)-2-fluorophenoxy]-N-propan-2-ylacetamide
CID 107692678
2-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
CID 126247258
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108574386
N-[(1S)-1-phenylethyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 1314125
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 28552865
2-[2-fluoro-4-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 107686749
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119238344

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (CID 15714022) is 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is CC(NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The InChIKey is YWDJHKGXYDRFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid has a molecular weight of 458.90 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 15714022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).