4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid

C19H23NO4S — CID 50891803

IUPAC4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H23NO4S/c1-14-6-9-17(10-7-14)25(23,24)20(12-4-5-19(21)22)18-11-8-15(2)13-16(18)3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyHYKMKVSHWLABEP-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.67
Rot. Bonds7

About 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid

4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid (PubChem CID 50891803) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
PubChem CID50891803
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H23NO4S/c1-14-6-9-17(10-7-14)25(23,24)20(12-4-5-19(21)22)18-11-8-15(2)13-16(18)3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyHYKMKVSHWLABEP-UHFFFAOYSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.67
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-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50895111
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170439
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-ethylacetamide
CID 30170440
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid (CID 50891803) is 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
The InChIKey is HYKMKVSHWLABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-6-9-17(10-7-14)25(23,24)20(12-4-5-19(21)22)18-11-8-15(2)13-16(18)3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22).
What are the key properties of 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid?
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50891803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).