methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate

C11H15BrN2O4S — CID 140762726

IUPACmethyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESC=CC(C)NS(=O)(=O)c1cn(C)c(C(=O)OC)c1Br
InChIInChI=1S/C11H15BrN2O4S/c1-5-7(2)13-19(16,17)8-6-14(3)10(9(8)12)11(15)18-4/h5-7,13H,1H2,2-4H3
InChIKeyVJIALAHZUKNBPX-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.43
Rot. Bonds5

About methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate

methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 140762726) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID140762726
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Namemethyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESC=CC(C)NS(=O)(=O)c1cn(C)c(C(=O)OC)c1Br
InChIInChI=1S/C11H15BrN2O4S/c1-5-7(2)13-19(16,17)8-6-14(3)10(9(8)12)11(15)18-4/h5-7,13H,1H2,2-4H3
InChIKeyVJIALAHZUKNBPX-UHFFFAOYSA-N
XLogP1.43
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 140762726) is methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate is C=CC(C)NS(=O)(=O)c1cn(C)c(C(=O)OC)c1Br.
What is the InChIKey of methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is VJIALAHZUKNBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-5-7(2)13-19(16,17)8-6-14(3)10(9(8)12)11(15)18-4/h5-7,13H,1H2,2-4H3.
What are the key properties of methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 351.22 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 140762726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).