[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate

C22H18Cl2N2O5S2 — CID 2426055

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H18Cl2N2O5S2/c23-16-9-6-10-17(24)22(16)33(29,30)25-13-21(28)31-14-20(27)26-18-11-4-5-12-19(18)32-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,27)
InChIKeyJFKWGQANWPYVLN-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.60
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate (PubChem CID 2426055) has the molecular formula C22H18Cl2N2O5S2 and a molecular weight of 525.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
PubChem CID2426055
Molecular FormulaC22H18Cl2N2O5S2
Molecular Weight525.44 g/mol
Exact Mass524.00
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H18Cl2N2O5S2/c23-16-9-6-10-17(24)22(16)33(29,30)25-13-21(28)31-14-20(27)26-18-11-4-5-12-19(18)32-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,27)
InChIKeyJFKWGQANWPYVLN-UHFFFAOYSA-N
XLogP4.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate (CID 2426055) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is JFKWGQANWPYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S2/c23-16-9-6-10-17(24)22(16)33(29,30)25-13-21(28)31-14-20(27)26-18-11-4-5-12-19(18)32-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,27).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 525.44 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2426055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).