3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid

C22H19Cl2FN2O4S — CID 66554467

IUPAC3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2c(F)cccc2Cl)c(CNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19Cl2FN2O4S/c23-16-6-8-17(9-7-16)32(30,31)26-13-15-12-14(5-11-21(28)29)4-10-20(15)27-22-18(24)2-1-3-19(22)25/h1-4,6-10,12,26-27H,5,11,13H2,(H,28,29)
InChIKeyCSANINVYPAKSCV-UHFFFAOYSA-N
MW497.38 g/mol
LogP5.37
Rot. Bonds9

About 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid

3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 66554467) has the molecular formula C22H19Cl2FN2O4S and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
PubChem CID66554467
Molecular FormulaC22H19Cl2FN2O4S
Molecular Weight497.38 g/mol
Exact Mass496.04
IUPAC Name3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2c(F)cccc2Cl)c(CNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19Cl2FN2O4S/c23-16-6-8-17(9-7-16)32(30,31)26-13-15-12-14(5-11-21(28)29)4-10-20(15)27-22-18(24)2-1-3-19(22)25/h1-4,6-10,12,26-27H,5,11,13H2,(H,28,29)
InChIKeyCSANINVYPAKSCV-UHFFFAOYSA-N
XLogP5.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
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4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
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3-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-hydroxyethyl]phenyl]propanoic acid
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3-[4-(benzylsulfamoyl)phenyl]-N-[(4-chlorophenyl)methyl]propanamide
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4-chloro-N-[4-[(2-chlorophenyl)methylsulfamoyl]-2-fluorophenyl]benzamide
CID 18892590
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-chloro-N-[(2,3-dichlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3843570
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
2-chloro-5-[(2-fluorophenyl)methylsulfamoyl]benzoic acid
CID 45411146

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid (CID 66554467) is 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(Nc2c(F)cccc2Cl)c(CNS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is CSANINVYPAKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O4S/c23-16-6-8-17(9-7-16)32(30,31)26-13-15-12-14(5-11-21(28)29)4-10-20(15)27-22-18(24)2-1-3-19(22)25/h1-4,6-10,12,26-27H,5,11,13H2,(H,28,29).
What are the key properties of 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid?
3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 497.38 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-6-fluoroanilino)-3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66554467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).