2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid

C15H11Cl4NO4S — CID 50895404

IUPAC2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl4NO4S/c1-8(15(21)22)20(14-7-12(18)11(17)6-13(14)19)25(23,24)10-4-2-9(16)3-5-10/h2-8H,1H3,(H,21,22)
InChIKeyKYWVPAOUVORKTA-UHFFFAOYSA-N
MW443.14 g/mol
LogP4.97
Rot. Bonds5

About 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid

2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid (PubChem CID 50895404) has the molecular formula C15H11Cl4NO4S and a molecular weight of 443.14 g/mol. Its IUPAC name is 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
PubChem CID50895404
Molecular FormulaC15H11Cl4NO4S
Molecular Weight443.14 g/mol
Exact Mass440.92
IUPAC Name2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl4NO4S/c1-8(15(21)22)20(14-7-12(18)11(17)6-13(14)19)25(23,24)10-4-2-9(16)3-5-10/h2-8H,1H3,(H,21,22)
InChIKeyKYWVPAOUVORKTA-UHFFFAOYSA-N
XLogP4.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
CID 50892386
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
2-(N-(4-chlorophenyl)sulfonyl-2,6-diethylanilino)propanoic acid
CID 50895805
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
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890457

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid (CID 50895404) is 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid is CC(C(=O)O)N(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid?
The InChIKey is KYWVPAOUVORKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4NO4S/c1-8(15(21)22)20(14-7-12(18)11(17)6-13(14)19)25(23,24)10-4-2-9(16)3-5-10/h2-8H,1H3,(H,21,22).
What are the key properties of 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid?
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid has a molecular weight of 443.14 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50895404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).