3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid

C16H15Cl2NO4S — CID 2443723

IUPAC3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H15Cl2NO4S/c17-13-7-4-8-14(18)16(13)24(22,23)19(10-9-15(20)21)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21)
InChIKeyVSRSQRYILCZIFO-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.66
Rot. Bonds7

About 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid

3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 2443723) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid
PubChem CID2443723
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Name3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H15Cl2NO4S/c17-13-7-4-8-14(18)16(13)24(22,23)19(10-9-15(20)21)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21)
InChIKeyVSRSQRYILCZIFO-UHFFFAOYSA-N
XLogP3.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid (CID 2443723) is 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is VSRSQRYILCZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c17-13-7-4-8-14(18)16(13)24(22,23)19(10-9-15(20)21)11-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21).
What are the key properties of 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 388.27 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2,6-dichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2443723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).