4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid

C14H19NO5S — CID 104517481

IUPAC4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid
SMILESCC(C(=O)N(CCCC(=O)O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-11(21(2,19)20)14(18)15(10-6-9-13(16)17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17)
InChIKeyXWUFYIQROLGOII-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds7

About 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid

4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid (PubChem CID 104517481) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid
PubChem CID104517481
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid
SMILESCC(C(=O)N(CCCC(=O)O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-11(21(2,19)20)14(18)15(10-6-9-13(16)17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17)
InChIKeyXWUFYIQROLGOII-UHFFFAOYSA-N
XLogP1.32
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-2-methylsulfonyl-N-phenylpropanamide
CID 104517075
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-[N-(2-aminohexanoyl)anilino]butanoic acid
CID 61159735
4-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)butanoic acid
CID 62335673
4-[N-(pentan-3-ylcarbamoyl)anilino]butanoic acid
CID 61188489
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
4-(N-(2-amino-4-methoxybutanoyl)anilino)butanoic acid
CID 62473233
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid (CID 104517481) is 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid is CC(C(=O)N(CCCC(=O)O)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid?
The InChIKey is XWUFYIQROLGOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11(21(2,19)20)14(18)15(10-6-9-13(16)17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid?
4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-methylsulfonylpropanoyl)anilino]butanoic acid is sourced from PubChem (CID 104517481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).