3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid

C17H17Cl2NO4S — CID 50892137

IUPAC3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
SMILESCc1cccc(C)c1N(CCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO4S/c1-11-4-3-5-12(2)17(11)20(9-8-16(21)22)25(23,24)15-10-13(18)6-7-14(15)19/h3-7,10H,8-9H2,1-2H3,(H,21,22)
InChIKeyNCBJSLBJBRBPQA-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.28
Rot. Bonds6

About 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid

3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid (PubChem CID 50892137) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
PubChem CID50892137
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
SMILESCc1cccc(C)c1N(CCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO4S/c1-11-4-3-5-12(2)17(11)20(9-8-16(21)22)25(23,24)15-10-13(18)6-7-14(15)19/h3-7,10H,8-9H2,1-2H3,(H,21,22)
InChIKeyNCBJSLBJBRBPQA-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
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
CID 50894227
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-(2,4-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50892700
2-(N-(3,4-dichlorophenyl)sulfonyl-2,6-dimethylanilino)acetic acid
CID 50892060
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 126022251
3-(N-(2,4-dichloro-3-methylphenyl)sulfonylanilino)propanoic acid
CID 69334177
2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetyl chloride
CID 50895573
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(2-methylphenyl)acetamide
CID 16583536
2-(N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 50889999

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid (CID 50892137) is 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid is Cc1cccc(C)c1N(CCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid?
The InChIKey is NCBJSLBJBRBPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-11-4-3-5-12(2)17(11)20(9-8-16(21)22)25(23,24)15-10-13(18)6-7-14(15)19/h3-7,10H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid?
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-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-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 50892137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).