[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate

C19H22N2O5S — CID 2100289

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O5S/c1-20-27(24,25)17-11-5-10-16(13-17)19(23)26-14-18(22)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,20H,6,9,12,14H2,1H3,(H,21,22)
InChIKeyTVWLOBXJXRSFRX-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.50
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2100289) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2100289
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O5S/c1-20-27(24,25)17-11-5-10-16(13-17)19(23)26-14-18(22)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,20H,6,9,12,14H2,1H3,(H,21,22)
InChIKeyTVWLOBXJXRSFRX-UHFFFAOYSA-N
XLogP1.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate (CID 2100289) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is TVWLOBXJXRSFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-20-27(24,25)17-11-5-10-16(13-17)19(23)26-14-18(22)21-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13,20H,6,9,12,14H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 390.46 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2100289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).