2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid

C18H21NO4S — CID 50891983

IUPAC2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(c2cc(C)cc(C)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-12-5-7-17(8-6-12)24(22,23)19(15(4)18(20)21)16-10-13(2)9-14(3)11-16/h5-11,15H,1-4H3,(H,20,21)
InChIKeyIWTAQNGVABLOMM-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.28
Rot. Bonds5

About 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid

2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid (PubChem CID 50891983) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
PubChem CID50891983
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(S(=O)(=O)N(c2cc(C)cc(C)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-12-5-7-17(8-6-12)24(22,23)19(15(4)18(20)21)16-10-13(2)9-14(3)11-16/h5-11,15H,1-4H3,(H,20,21)
InChIKeyIWTAQNGVABLOMM-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid (CID 50891983) is 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid is Cc1ccc(S(=O)(=O)N(c2cc(C)cc(C)c2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
The InChIKey is IWTAQNGVABLOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-5-7-17(8-6-12)24(22,23)19(15(4)18(20)21)16-10-13(2)9-14(3)11-16/h5-11,15H,1-4H3,(H,20,21).
What are the key properties of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid?
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).