4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid

C18H19Cl2NO4S — CID 50891674

IUPAC4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
SMILESCc1ccc(C)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2NO4S/c1-12-5-6-13(2)17(10-12)21(9-3-4-18(22)23)26(24,25)14-7-8-15(19)16(20)11-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyYBRAHKLXPAFVIT-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.67
Rot. Bonds7

About 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid

4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid (PubChem CID 50891674) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
PubChem CID50891674
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
SMILESCc1ccc(C)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2NO4S/c1-12-5-6-13(2)17(10-12)21(9-3-4-18(22)23)26(24,25)14-7-8-15(19)16(20)11-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyYBRAHKLXPAFVIT-UHFFFAOYSA-N
XLogP4.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
N-[(3,4-dichlorophenyl)methyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3452430
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
2-(N-(3,4-dichlorophenyl)sulfonyl-2,6-dimethylanilino)acetic acid
CID 50892060
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
2-(N-(4-fluorophenyl)sulfonyl-2,5-dimethylanilino)acetyl chloride
CID 50891718

Frequently Asked Questions

What is the IUPAC name of 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid?
The IUPAC name of 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid (CID 50891674) is 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid.
What is the SMILES notation for 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid?
The canonical SMILES for 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid is Cc1ccc(C)c(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid?
The InChIKey is YBRAHKLXPAFVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-12-5-6-13(2)17(10-12)21(9-3-4-18(22)23)26(24,25)14-7-8-15(19)16(20)11-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,23).
What are the key properties of 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid?
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid has a molecular weight of 416.33 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid is sourced from PubChem (CID 50891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).