[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C23H18FN3O5S — CID 55315754

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H18FN3O5S/c24-18-9-11-19(12-10-18)26-33(30,31)21-8-4-5-17(15-21)23(29)32-16-22(28)27(14-13-25)20-6-2-1-3-7-20/h1-12,15,26H,14,16H2
InChIKeyPFDQLFOEFZERFQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.34
Rot. Bonds8

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 55315754) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID55315754
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H18FN3O5S/c24-18-9-11-19(12-10-18)26-33(30,31)21-8-4-5-17(15-21)23(29)32-16-22(28)27(14-13-25)20-6-2-1-3-7-20/h1-12,15,26H,14,16H2
InChIKeyPFDQLFOEFZERFQ-UHFFFAOYSA-N
XLogP3.34
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623656
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601612
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30819107
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 55315754) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is N#CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is PFDQLFOEFZERFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c24-18-9-11-19(12-10-18)26-33(30,31)21-8-4-5-17(15-21)23(29)32-16-22(28)27(14-13-25)20-6-2-1-3-7-20/h1-12,15,26H,14,16H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 467.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55315754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).