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

C19H20ClFN2O6S — CID 88634370

IUPAC2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid
SMILESCC(=O)N(Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23(13(2)24)29-18-8-3-14(11-17(18)21)9-10-22-30(27,28)16-6-4-15(20)5-7-16/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26)
InChIKeyJGUBDISKEZCMAT-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.62
Rot. Bonds9

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

2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid (PubChem CID 88634370) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid.

Molecular Properties

Compound Name2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid
PubChem CID88634370
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid
SMILESCC(=O)N(Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23(13(2)24)29-18-8-3-14(11-17(18)21)9-10-22-30(27,28)16-6-4-15(20)5-7-16/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26)
InChIKeyJGUBDISKEZCMAT-UHFFFAOYSA-N
XLogP2.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
CID 15714022
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
CID 14796796
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113055790
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
N-(5-chloro-2-methoxyphenyl)-5-[2-(4-chlorophenyl)ethylsulfamoyl]-2-fluorobenzamide
CID 4611034
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
N-butan-2-yl-N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]acetamide
CID 113052721

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid?
The IUPAC name of 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid (CID 88634370) is 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid.
What is the SMILES notation for 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid?
The canonical SMILES for 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid is CC(=O)N(Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)C(=O)O.
What is the InChIKey of 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid?
The InChIKey is JGUBDISKEZCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23(13(2)24)29-18-8-3-14(11-17(18)21)9-10-22-30(27,28)16-6-4-15(20)5-7-16/h3-8,11-12,22H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid?
2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid has a molecular weight of 458.90 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]amino]propanoic acid is sourced from PubChem (CID 88634370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).