3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid

C19H23NO4S — CID 50893700

IUPAC3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2C(C)C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)17-6-4-5-7-18(17)20(13-12-19(21)22)25(23,24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyVADRODVPOJSZQQ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.79
Rot. Bonds7

About 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid

3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid (PubChem CID 50893700) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
PubChem CID50893700
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2C(C)C)cc1
InChIInChI=1S/C19H23NO4S/c1-14(2)17-6-4-5-7-18(17)20(13-12-19(21)22)25(23,24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyVADRODVPOJSZQQ-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid (CID 50893700) is 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2C(C)C)cc1.
What is the InChIKey of 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
The InChIKey is VADRODVPOJSZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14(2)17-6-4-5-7-18(17)20(13-12-19(21)22)25(23,24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid?
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 50893700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).