[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H24N4O6S — CID 3919155

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H24N4O6S/c1-3-26(4-2)33(30,31)19-11-9-18(10-12-19)25-21(28)15-32-22(29)16-5-7-17(8-6-16)24-20(27)13-14-23/h5-12H,3-4,13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyHUGZHRITOGAUES-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.36
Rot. Bonds10

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 3919155) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID3919155
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H24N4O6S/c1-3-26(4-2)33(30,31)19-11-9-18(10-12-19)25-21(28)15-32-22(29)16-5-7-17(8-6-16)24-20(27)13-14-23/h5-12H,3-4,13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyHUGZHRITOGAUES-UHFFFAOYSA-N
XLogP2.36
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 3919155) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is HUGZHRITOGAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-3-26(4-2)33(30,31)19-11-9-18(10-12-19)25-21(28)15-32-22(29)16-5-7-17(8-6-16)24-20(27)13-14-23/h5-12H,3-4,13,15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 472.52 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 3919155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).