2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid

C16H15ClFNO4S — CID 50895674

IUPAC2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H15ClFNO4S/c1-10-9-13(5-8-15(10)17)19(11(2)16(20)21)24(22,23)14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,20,21)
InChIKeyZBHQKLOQNNEMCQ-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.46
Rot. Bonds5

About 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid

2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid (PubChem CID 50895674) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
PubChem CID50895674
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H15ClFNO4S/c1-10-9-13(5-8-15(10)17)19(11(2)16(20)21)24(22,23)14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,20,21)
InChIKeyZBHQKLOQNNEMCQ-UHFFFAOYSA-N
XLogP3.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890457
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid (CID 50895674) is 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid is Cc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The InChIKey is ZBHQKLOQNNEMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-10-9-13(5-8-15(10)17)19(11(2)16(20)21)24(22,23)14-6-3-12(18)4-7-14/h3-9,11H,1-2H3,(H,20,21).
What are the key properties of 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid?
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid is sourced from PubChem (CID 50895674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).