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

C24H23ClFNO5S — CID 19962351

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23ClFNO5S/c25-20-4-8-22(9-5-20)33(31,32)27-12-11-17-13-16(1-10-23(28)29)14-19(15-17)24(30)18-2-6-21(26)7-3-18/h2-9,13-15,24,27,30H,1,10-12H2,(H,28,29)
InChIKeyGDUHKNXVKCKPIA-UHFFFAOYSA-N
MW491.97 g/mol
LogP4.10
Rot. Bonds10

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

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid (PubChem CID 19962351) has the molecular formula C24H23ClFNO5S and a molecular weight of 491.97 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid
PubChem CID19962351
Molecular FormulaC24H23ClFNO5S
Molecular Weight491.97 g/mol
Exact Mass491.10
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23ClFNO5S/c25-20-4-8-22(9-5-20)33(31,32)27-12-11-17-13-16(1-10-23(28)29)14-19(15-17)24(30)18-2-6-21(26)7-3-18/h2-9,13-15,24,27,30H,1,10-12H2,(H,28,29)
InChIKeyGDUHKNXVKCKPIA-UHFFFAOYSA-N
XLogP4.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.10
H-Bond Donors ≤ 53
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-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid (CID 19962351) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid?
The InChIKey is GDUHKNXVKCKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO5S/c25-20-4-8-22(9-5-20)33(31,32)27-12-11-17-13-16(1-10-23(28)29)14-19(15-17)24(30)18-2-6-21(26)7-3-18/h2-9,13-15,24,27,30H,1,10-12H2,(H,28,29).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid has a molecular weight of 491.97 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 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-fluorophenyl)-hydroxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 19962351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).