2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid

C15H12Cl2FNO4S — CID 68618900

IUPAC2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H12Cl2FNO4S/c1-24(22,23)19(8-15(20)21)10-3-4-11(13(17)7-10)9-2-5-12(16)14(18)6-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyGDEZRDCIHLHFDB-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.65
Rot. Bonds5

About 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid

2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid (PubChem CID 68618900) has the molecular formula C15H12Cl2FNO4S and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
PubChem CID68618900
Molecular FormulaC15H12Cl2FNO4S
Molecular Weight392.24 g/mol
Exact Mass390.98
IUPAC Name2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H12Cl2FNO4S/c1-24(22,23)19(8-15(20)21)10-3-4-11(13(17)7-10)9-2-5-12(16)14(18)6-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyGDEZRDCIHLHFDB-UHFFFAOYSA-N
XLogP3.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]methanesulfonamide
CID 143994567
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653
2-(3,4-dichloro-N-methylsulfonylanilino)-N-methylacetamide
CID 806054
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 2290634
2-(3,4-dichloro-N-methylsulfonylanilino)-N,N-diethylacetamide
CID 113156868
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1315632
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-phenylphenyl)acetamide
CID 1312870
1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene
CID 89072207
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid?
The IUPAC name of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid (CID 68618900) is 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid?
The InChIKey is GDEZRDCIHLHFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO4S/c1-24(22,23)19(8-15(20)21)10-3-4-11(13(17)7-10)9-2-5-12(16)14(18)6-9/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid?
2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid has a molecular weight of 392.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid is sourced from PubChem (CID 68618900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).