ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C11H15N3O4S — CID 81423317

IUPACethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC#N)c1C
InChIInChI=1S/C11H15N3O4S/c1-4-18-11(15)9-7(2)10(8(3)14-9)19(16,17)13-6-5-12/h13-14H,4,6H2,1-3H3
InChIKeyQKKHVEYBAKZEAF-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.61
Rot. Bonds5

About ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 81423317) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID81423317
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC#N)c1C
InChIInChI=1S/C11H15N3O4S/c1-4-18-11(15)9-7(2)10(8(3)14-9)19(16,17)13-6-5-12/h13-14H,4,6H2,1-3H3
InChIKeyQKKHVEYBAKZEAF-UHFFFAOYSA-N
XLogP0.61
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
ethyl 3,5-dimethyl-4-(2-piperazin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 119966598
ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81424086
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53005255
ethyl 3,5-dimethyl-4-[(2-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059260
ethyl 4-[(2-ethylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059244
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71848825
ethyl 4-[(4-acetylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059224
ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81435167
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 81423317) is ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCC#N)c1C.
What is the InChIKey of ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QKKHVEYBAKZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-4-18-11(15)9-7(2)10(8(3)14-9)19(16,17)13-6-5-12/h13-14H,4,6H2,1-3H3.
What are the key properties of ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81423317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).