3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid

C16H16ClNO4S — CID 2443720

IUPAC3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO4S/c17-14-8-4-5-9-15(14)23(21,22)18(11-10-16(19)20)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyIKPUNQUHOKQUQZ-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.01
Rot. Bonds7

About 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid

3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid (PubChem CID 2443720) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid
PubChem CID2443720
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO4S/c17-14-8-4-5-9-15(14)23(21,22)18(11-10-16(19)20)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyIKPUNQUHOKQUQZ-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid (CID 2443720) is 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is IKPUNQUHOKQUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c17-14-8-4-5-9-15(14)23(21,22)18(11-10-16(19)20)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid?
3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2443720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).