2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid

C16H12ClF3N2O6S — CID 50893531

IUPAC2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClF3N2O6S/c1-9(15(23)24)21(14-7-10(16(18,19)20)5-6-13(14)17)29(27,28)12-4-2-3-11(8-12)22(25)26/h2-9H,1H3,(H,23,24)
InChIKeyUQNBPKOLIQWTPH-UHFFFAOYSA-N
MW452.79 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid

2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid (PubChem CID 50893531) has the molecular formula C16H12ClF3N2O6S and a molecular weight of 452.79 g/mol. Its IUPAC name is 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid
PubChem CID50893531
Molecular FormulaC16H12ClF3N2O6S
Molecular Weight452.79 g/mol
Exact Mass452.01
IUPAC Name2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClF3N2O6S/c1-9(15(23)24)21(14-7-10(16(18,19)20)5-6-13(14)17)29(27,28)12-4-2-3-11(8-12)22(25)26/h2-9H,1H3,(H,23,24)
InChIKeyUQNBPKOLIQWTPH-UHFFFAOYSA-N
XLogP3.94
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid (CID 50893531) is 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid is CC(C(=O)O)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is UQNBPKOLIQWTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O6S/c1-9(15(23)24)21(14-7-10(16(18,19)20)5-6-13(14)17)29(27,28)12-4-2-3-11(8-12)22(25)26/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid?
2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 452.79 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 50893531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).