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

C12H18N2O5S — CID 81424086

IUPACethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2COC2)c1C
InChIInChI=1S/C12H18N2O5S/c1-4-19-12(15)10-7(2)11(8(3)13-10)20(16,17)14-9-5-18-6-9/h9,13-14H,4-6H2,1-3H3
InChIKeyINAYPWSEEMZIRQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.49
Rot. Bonds5

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

ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 81424086) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID81424086
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Nameethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2COC2)c1C
InChIInChI=1S/C12H18N2O5S/c1-4-19-12(15)10-7(2)11(8(3)13-10)20(16,17)14-9-5-18-6-9/h9,13-14H,4-6H2,1-3H3
InChIKeyINAYPWSEEMZIRQ-UHFFFAOYSA-N
XLogP0.49
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81435167
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255
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-(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 4-[(4-acetylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059224
4-[(3-hydroxycyclobutyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423053
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71848825
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059225

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 81424086) is ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2COC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is INAYPWSEEMZIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-4-19-12(15)10-7(2)11(8(3)13-10)20(16,17)14-9-5-18-6-9/h9,13-14H,4-6H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81424086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).