2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid

C17H18ClNO6S — CID 50895135

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H18ClNO6S/c1-11(17(20)21)19(15-9-6-13(24-2)10-16(15)25-3)26(22,23)14-7-4-12(18)5-8-14/h4-11H,1-3H3,(H,20,21)
InChIKeyUTDOQLOFGBODHC-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.03
Rot. Bonds7

About 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid

2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid (PubChem CID 50895135) has the molecular formula C17H18ClNO6S and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
PubChem CID50895135
Molecular FormulaC17H18ClNO6S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H18ClNO6S/c1-11(17(20)21)19(15-9-6-13(24-2)10-16(15)25-3)26(22,23)14-7-4-12(18)5-8-14/h4-11H,1-3H3,(H,20,21)
InChIKeyUTDOQLOFGBODHC-UHFFFAOYSA-N
XLogP3.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(2,5-dichlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoyl chloride
CID 50895016
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
4-chloro-N-(2,4-dimethoxyphenyl)-N-methylbenzenesulfonamide
CID 99635932
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 93207154
N-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 93207406
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-propan-2-ylacetamide
CID 3139074
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid (CID 50895135) is 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid is COc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid?
The InChIKey is UTDOQLOFGBODHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO6S/c1-11(17(20)21)19(15-9-6-13(24-2)10-16(15)25-3)26(22,23)14-7-4-12(18)5-8-14/h4-11H,1-3H3,(H,20,21).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid?
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid has a molecular weight of 399.85 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid is sourced from PubChem (CID 50895135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).