[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate

C21H25N3O5S — CID 2129018

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C21H25N3O5S/c1-22-30(27,28)19-7-5-6-16(14-19)21(26)29-15-20(25)23-17-8-10-18(11-9-17)24-12-3-2-4-13-24/h5-11,14,22H,2-4,12-13,15H2,1H3,(H,23,25)
InChIKeyWYBGWOMJIIOXMM-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.38
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2129018) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2129018
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C21H25N3O5S/c1-22-30(27,28)19-7-5-6-16(14-19)21(26)29-15-20(25)23-17-8-10-18(11-9-17)24-12-3-2-4-13-24/h5-11,14,22H,2-4,12-13,15H2,1H3,(H,23,25)
InChIKeyWYBGWOMJIIOXMM-UHFFFAOYSA-N
XLogP2.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate (CID 2129018) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is WYBGWOMJIIOXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-22-30(27,28)19-7-5-6-16(14-19)21(26)29-15-20(25)23-17-8-10-18(11-9-17)24-12-3-2-4-13-24/h5-11,14,22H,2-4,12-13,15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 431.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).