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

C16H14Cl3NO4S — CID 50895432

IUPAC2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C16H14Cl3NO4S/c1-9-7-11(3-5-13(9)17)20(10(2)16(21)22)25(23,24)12-4-6-14(18)15(19)8-12/h3-8,10H,1-2H3,(H,21,22)
InChIKeyMRGMGSQZEBDVSL-UHFFFAOYSA-N
MW422.72 g/mol
LogP4.62
Rot. Bonds5

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

2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid (PubChem CID 50895432) has the molecular formula C16H14Cl3NO4S and a molecular weight of 422.72 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
PubChem CID50895432
Molecular FormulaC16H14Cl3NO4S
Molecular Weight422.72 g/mol
Exact Mass420.97
IUPAC Name2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
SMILESCc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C16H14Cl3NO4S/c1-9-7-11(3-5-13(9)17)20(10(2)16(21)22)25(23,24)12-4-6-14(18)15(19)8-12/h3-8,10H,1-2H3,(H,21,22)
InChIKeyMRGMGSQZEBDVSL-UHFFFAOYSA-N
XLogP4.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891983
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid (CID 50895432) is 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid is Cc1cc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid?
The InChIKey is MRGMGSQZEBDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO4S/c1-9-7-11(3-5-13(9)17)20(10(2)16(21)22)25(23,24)12-4-6-14(18)15(19)8-12/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid?
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid has a molecular weight of 422.72 g/mol, XLogP of 4.62, 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-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid is sourced from PubChem (CID 50895432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).