3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid

C25H25ClFNO4S — CID 19962396

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
SMILESCC(c1ccc(F)cc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C25H25ClFNO4S/c1-17(20-3-7-23(27)8-4-20)21-15-18(2-11-25(29)30)14-19(16-21)12-13-28-33(31,32)24-9-5-22(26)6-10-24/h3-10,14-17,28H,2,11-13H2,1H3,(H,29,30)
InChIKeyCYLOKPKEVQTTCD-UHFFFAOYSA-N
MW490.00 g/mol
LogP5.17
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid (PubChem CID 19962396) has the molecular formula C25H25ClFNO4S and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
PubChem CID19962396
Molecular FormulaC25H25ClFNO4S
Molecular Weight490.00 g/mol
Exact Mass489.12
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
SMILESCC(c1ccc(F)cc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C25H25ClFNO4S/c1-17(20-3-7-23(27)8-4-20)21-15-18(2-11-25(29)30)14-19(16-21)12-13-28-33(31,32)24-9-5-22(26)6-10-24/h3-10,14-17,28H,2,11-13H2,1H3,(H,29,30)
InChIKeyCYLOKPKEVQTTCD-UHFFFAOYSA-N
XLogP5.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid (CID 19962396) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid is CC(c1ccc(F)cc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid?
The InChIKey is CYLOKPKEVQTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4S/c1-17(20-3-7-23(27)8-4-20)21-15-18(2-11-25(29)30)14-19(16-21)12-13-28-33(31,32)24-9-5-22(26)6-10-24/h3-10,14-17,28H,2,11-13H2,1H3,(H,29,30).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid has a molecular weight of 490.00 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 19962396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).