[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate

C19H17FN2O5S — CID 55489283

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-2-11-22-28(25,26)16-9-7-14(8-10-16)19(24)27-13-18(23)21-12-15-5-3-4-6-17(15)20/h1,3-10,22H,11-13H2,(H,21,23)
InChIKeyRZLMYCZBOKCBED-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.21
Rot. Bonds8

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55489283) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55489283
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-2-11-22-28(25,26)16-9-7-14(8-10-16)19(24)27-13-18(23)21-12-15-5-3-4-6-17(15)20/h1,3-10,22H,11-13H2,(H,21,23)
InChIKeyRZLMYCZBOKCBED-UHFFFAOYSA-N
XLogP1.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
N-[(2-fluorophenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009215
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 8644584
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202301
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55694556
N-(2-fluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314164
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 9230111

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate (CID 55489283) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is RZLMYCZBOKCBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-2-11-22-28(25,26)16-9-7-14(8-10-16)19(24)27-13-18(23)21-12-15-5-3-4-6-17(15)20/h1,3-10,22H,11-13H2,(H,21,23).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 404.42 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55489283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).