[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C20H24N4O5S — CID 46648720

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)n(C)c1
InChIInChI=1S/C20H24N4O5S/c1-4-23(5-2)30(27,28)17-13-18(22(3)14-17)20(26)29-15-19(25)24(12-11-21)16-9-7-6-8-10-16/h6-10,13-14H,4-5,12,15H2,1-3H3
InChIKeyHTUREZIXFSJEKM-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.77
Rot. Bonds9

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 46648720) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID46648720
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)n(C)c1
InChIInChI=1S/C20H24N4O5S/c1-4-23(5-2)30(27,28)17-13-18(22(3)14-17)20(26)29-15-19(25)24(12-11-21)16-9-7-6-8-10-16/h6-10,13-14H,4-5,12,15H2,1-3H3
InChIKeyHTUREZIXFSJEKM-UHFFFAOYSA-N
XLogP1.77
TPSA112.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 43034801
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55462837
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
ethyl 4-[2-aminoethyl(2-phenylethyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 120895490
[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46544901
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-(N-methylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2431081

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 46648720) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)n(C)c1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is HTUREZIXFSJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-4-23(5-2)30(27,28)17-13-18(22(3)14-17)20(26)29-15-19(25)24(12-11-21)16-9-7-6-8-10-16/h6-10,13-14H,4-5,12,15H2,1-3H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46648720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).