[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

C20H18FN3O5S — CID 55601612

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1F
InChIInChI=1S/C20H18FN3O5S/c1-2-11-23-30(27,28)18-13-15(8-9-17(18)21)20(26)29-14-19(25)24(12-10-22)16-6-4-3-5-7-16/h2-9,13,23H,1,11-12,14H2
InChIKeyWTUXZQDVTNOLEN-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.00
Rot. Bonds9

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 55601612) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
PubChem CID55601612
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1F
InChIInChI=1S/C20H18FN3O5S/c1-2-11-23-30(27,28)18-13-15(8-9-17(18)21)20(26)29-14-19(25)24(12-10-22)16-6-4-3-5-7-16/h2-9,13,23H,1,11-12,14H2
InChIKeyWTUXZQDVTNOLEN-UHFFFAOYSA-N
XLogP2.00
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55315754
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 51922745
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55304491
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 55308525
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (CID 55601612) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1F.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is WTUXZQDVTNOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-2-11-23-30(27,28)18-13-15(8-9-17(18)21)20(26)29-14-19(25)24(12-10-22)16-6-4-3-5-7-16/h2-9,13,23H,1,11-12,14H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 431.45 g/mol, XLogP of 2.00, 9 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] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 55601612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).