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

C17H17Cl2NO5S — CID 50891450

IUPAC4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO5S/c1-25-14-7-5-13(6-8-14)20(10-2-3-17(21)22)26(23,24)16-11-12(18)4-9-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyHUJIJUGJVBATGO-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.06
Rot. Bonds8

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

4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid (PubChem CID 50891450) has the molecular formula C17H17Cl2NO5S and a molecular weight of 418.30 g/mol. Its IUPAC name is 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
PubChem CID50891450
Molecular FormulaC17H17Cl2NO5S
Molecular Weight418.30 g/mol
Exact Mass417.02
IUPAC Name4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO5S/c1-25-14-7-5-13(6-8-14)20(10-2-3-17(21)22)26(23,24)16-11-12(18)4-9-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyHUJIJUGJVBATGO-UHFFFAOYSA-N
XLogP4.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50892700
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate
CID 5013124
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
CID 50892137
propan-2-yl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetate
CID 50890211
2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)acetyl chloride
CID 50894987
2-(N-(2,5-dichlorophenyl)sulfonyl-2,5-dimethoxyanilino)acetyl chloride
CID 50894812
2,5-dichloro-N-ethyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 100506731
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766

Frequently Asked Questions

What is the IUPAC name of 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid?
The IUPAC name of 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid (CID 50891450) is 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid is COc1ccc(N(CCCC(=O)O)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid?
The InChIKey is HUJIJUGJVBATGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO5S/c1-25-14-7-5-13(6-8-14)20(10-2-3-17(21)22)26(23,24)16-11-12(18)4-9-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,21,22).
What are the key properties of 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid?
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid has a molecular weight of 418.30 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 50891450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).