3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid

C17H19NO4S — CID 50891386

IUPAC3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4S/c1-13-7-6-10-16(14(13)2)18(12-11-17(19)20)23(21,22)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyJWQXUFAEEORUJS-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.97
Rot. Bonds6

About 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid

3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid (PubChem CID 50891386) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
PubChem CID50891386
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4S/c1-13-7-6-10-16(14(13)2)18(12-11-17(19)20)23(21,22)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyJWQXUFAEEORUJS-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2-methylphenyl)acetamide
CID 1334553
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2,3-dimethylphenyl)acetamide
CID 1311343
N-(2,3-dimethylphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126385130
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100564325
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2S)-butan-2-yl]acetamide
CID 2271697
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126138604
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43886580

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid (CID 50891386) is 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid is Cc1cccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid?
The InChIKey is JWQXUFAEEORUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-7-6-10-16(14(13)2)18(12-11-17(19)20)23(21,22)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid?
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid is sourced from PubChem (CID 50891386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).