3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid

C16H17NO4S — CID 50889530

IUPAC3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-7-5-6-10-15(13)17(12-11-16(18)19)22(20,21)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyHHHMFPTXODYXEU-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.67
Rot. Bonds6

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

3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid (PubChem CID 50889530) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
PubChem CID50889530
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-13-7-5-6-10-15(13)17(12-11-16(18)19)22(20,21)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyHHHMFPTXODYXEU-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid (CID 50889530) is 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid?
The InChIKey is HHHMFPTXODYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-13-7-5-6-10-15(13)17(12-11-16(18)19)22(20,21)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of 3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid?
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.67, 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-methylanilino]propanoic acid is sourced from PubChem (CID 50889530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).