3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid

C18H19Cl2NO4S — CID 50892318

IUPAC3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H19Cl2NO4S/c1-11-8-12(2)18(13(3)9-11)21(7-6-17(22)23)26(24,25)14-4-5-15(19)16(20)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)
InChIKeyQSFGNDIULYADFO-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.59
Rot. Bonds6

About 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid

3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid (PubChem CID 50892318) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
PubChem CID50892318
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H19Cl2NO4S/c1-11-8-12(2)18(13(3)9-11)21(7-6-17(22)23)26(24,25)14-4-5-15(19)16(20)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,22,23)
InChIKeyQSFGNDIULYADFO-UHFFFAOYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.59
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
2-(N-(3,4-dichlorophenyl)sulfonyl-2,6-dimethylanilino)acetic acid
CID 50892060
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-(N-(2,5-dichlorophenyl)sulfonyl-2,6-dimethylanilino)propanoic acid
CID 50892137
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid?
The IUPAC name of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid (CID 50892318) is 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid is Cc1cc(C)c(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-2,4,6-trimethylanilino)propanoic acid?
The InChIKey is QSFGNDIULYADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-11-8-12(2)18(13(3)9-11)21(7-6-17(22)23)26(24,25)14-4-5-15(19)16(20)10-14/h4-5,8-10H,6-7H2,1-3H3,(H,22,23).
What are the key properties of 3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid?
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid has a molecular weight of 416.33 g/mol, XLogP of 4.59, 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-2,4,6-trimethylanilino)propanoic acid is sourced from PubChem (CID 50892318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).