[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C22H25N5O5S — CID 55516548

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H25N5O5S/c1-3-27(4-2)33(30,31)19-12-10-18(11-13-19)23-21(28)16-32-22(29)20-15-26(25-24-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,23,28)
InChIKeyWPQJYGSIQDYAJG-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.15
Rot. Bonds10

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55516548) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55516548
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C22H25N5O5S/c1-3-27(4-2)33(30,31)19-12-10-18(11-13-19)23-21(28)16-32-22(29)20-15-26(25-24-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,23,28)
InChIKeyWPQJYGSIQDYAJG-UHFFFAOYSA-N
XLogP2.15
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640676
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704140
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516989
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2434657

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55516548) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is WPQJYGSIQDYAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-3-27(4-2)33(30,31)19-12-10-18(11-13-19)23-21(28)16-32-22(29)20-15-26(25-24-20)14-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3,(H,23,28).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55516548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).