2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C16H13ClF3NO4S — CID 3293557

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c17-13-7-6-11(9-12(13)16(18,19)20)26(24,25)21-14(15(22)23)8-10-4-2-1-3-5-10/h1-7,9,14,21H,8H2,(H,22,23)
InChIKeyFHMLDKPFAYXUSA-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.33
Rot. Bonds6

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3293557) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID3293557
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c17-13-7-6-11(9-12(13)16(18,19)20)26(24,25)21-14(15(22)23)8-10-4-2-1-3-5-10/h1-7,9,14,21H,8H2,(H,22,23)
InChIKeyFHMLDKPFAYXUSA-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 3293557) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is FHMLDKPFAYXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c17-13-7-6-11(9-12(13)16(18,19)20)26(24,25)21-14(15(22)23)8-10-4-2-1-3-5-10/h1-7,9,14,21H,8H2,(H,22,23).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 407.80 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3293557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).