2-(benzylsulfonylamino)butanoic acid

C11H15NO4S — CID 2871876

IUPAC2-(benzylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14)
InChIKeyANVONRZXOWPQGF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.97
Rot. Bonds6

About 2-(benzylsulfonylamino)butanoic acid

2-(benzylsulfonylamino)butanoic acid (PubChem CID 2871876) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-(benzylsulfonylamino)butanoic acid
PubChem CID2871876
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(benzylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14)
InChIKeyANVONRZXOWPQGF-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)butanoic acid?
The IUPAC name of 2-(benzylsulfonylamino)butanoic acid (CID 2871876) is 2-(benzylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-(benzylsulfonylamino)butanoic acid?
The canonical SMILES for 2-(benzylsulfonylamino)butanoic acid is CCC(NS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylsulfonylamino)butanoic acid?
The InChIKey is ANVONRZXOWPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14).
What are the key properties of 2-(benzylsulfonylamino)butanoic acid?
2-(benzylsulfonylamino)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)butanoic acid is sourced from PubChem (CID 2871876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).