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

C17H17Cl2NO4S — CID 50891652

IUPAC3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H17Cl2NO4S/c1-11-3-6-16(12(2)9-11)20(8-7-17(21)22)25(23,24)13-4-5-14(18)15(19)10-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyUWGBLGQQEZEOLF-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.28
Rot. Bonds6

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

3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid (PubChem CID 50891652) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
PubChem CID50891652
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C17H17Cl2NO4S/c1-11-3-6-16(12(2)9-11)20(8-7-17(21)22)25(23,24)13-4-5-14(18)15(19)10-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyUWGBLGQQEZEOLF-UHFFFAOYSA-N
XLogP4.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
2-(N-(3,4-dichlorophenyl)sulfonyl-2,6-dimethylanilino)acetic acid
CID 50892060
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170439
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid (CID 50891652) is 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1.
What is the InChIKey of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid?
The InChIKey is UWGBLGQQEZEOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-11-3-6-16(12(2)9-11)20(8-7-17(21)22)25(23,24)13-4-5-14(18)15(19)10-13/h3-6,9-10H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid?
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid has a molecular weight of 402.30 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid is sourced from PubChem (CID 50891652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).