3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid

C23H21ClFNO5S — CID 19962379

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H21ClFNO5S/c24-18-2-8-22(9-3-18)32(29,30)26-12-11-17-13-16(1-10-23(27)28)14-21(15-17)31-20-6-4-19(25)5-7-20/h2-9,13-15,26H,1,10-12H2,(H,27,28)
InChIKeyUPGTYKUBHTUBRD-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.81
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid (PubChem CID 19962379) has the molecular formula C23H21ClFNO5S and a molecular weight of 477.94 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid
PubChem CID19962379
Molecular FormulaC23H21ClFNO5S
Molecular Weight477.94 g/mol
Exact Mass477.08
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H21ClFNO5S/c24-18-2-8-22(9-3-18)32(29,30)26-12-11-17-13-16(1-10-23(27)28)14-21(15-17)31-20-6-4-19(25)5-7-20/h2-9,13-15,26H,1,10-12H2,(H,27,28)
InChIKeyUPGTYKUBHTUBRD-UHFFFAOYSA-N
XLogP4.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid (CID 19962379) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid?
The InChIKey is UPGTYKUBHTUBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5S/c24-18-2-8-22(9-3-18)32(29,30)26-12-11-17-13-16(1-10-23(27)28)14-21(15-17)31-20-6-4-19(25)5-7-20/h2-9,13-15,26H,1,10-12H2,(H,27,28).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid has a molecular weight of 477.94 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 19962379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).