3-(N-butylsulfonyl-4-methylanilino)propanoic acid

C14H21NO4S — CID 60827496

IUPAC3-(N-butylsulfonyl-4-methylanilino)propanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-11-20(18,19)15(10-9-14(16)17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyDENTUSJZTKLFDH-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.41
Rot. Bonds8

About 3-(N-butylsulfonyl-4-methylanilino)propanoic acid

3-(N-butylsulfonyl-4-methylanilino)propanoic acid (PubChem CID 60827496) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(N-butylsulfonyl-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-butylsulfonyl-4-methylanilino)propanoic acid
PubChem CID60827496
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-(N-butylsulfonyl-4-methylanilino)propanoic acid
SMILESCCCCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-11-20(18,19)15(10-9-14(16)17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyDENTUSJZTKLFDH-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 61455541
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
N-(4-aminophenyl)-N-propylbutane-1-sulfonamide
CID 55173436
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
hexanoic acid;1,4-xylene
CID 23205671
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-[butylsulfonyl(2-carboxyethyl)amino]butanoic acid
CID 82326450
3-[4-methyl-N-(1H-pyrazol-5-ylsulfonyl)anilino]propanoic acid
CID 102690705

Frequently Asked Questions

What is the IUPAC name of 3-(N-butylsulfonyl-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-butylsulfonyl-4-methylanilino)propanoic acid (CID 60827496) is 3-(N-butylsulfonyl-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-butylsulfonyl-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-butylsulfonyl-4-methylanilino)propanoic acid is CCCCS(=O)(=O)N(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(N-butylsulfonyl-4-methylanilino)propanoic acid?
The InChIKey is DENTUSJZTKLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-4-11-20(18,19)15(10-9-14(16)17)13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-(N-butylsulfonyl-4-methylanilino)propanoic acid?
3-(N-butylsulfonyl-4-methylanilino)propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butylsulfonyl-4-methylanilino)propanoic acid is sourced from PubChem (CID 60827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).