methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate

C14H16N2O4S — CID 2810316

IUPACmethyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C
InChIInChI=1S/C14H16N2O4S/c1-16-12(14(17)20-2)8-9-13(16)21(18,19)15-10-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3
InChIKeyWXZRIDXMPBFFJL-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.29
Rot. Bonds5

About methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate

methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 2810316) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID2810316
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C
InChIInChI=1S/C14H16N2O4S/c1-16-12(14(17)20-2)8-9-13(16)21(18,19)15-10-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3
InChIKeyWXZRIDXMPBFFJL-UHFFFAOYSA-N
XLogP1.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 2810316) is methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C.
What is the InChIKey of methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is WXZRIDXMPBFFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-12(14(17)20-2)8-9-13(16)21(18,19)15-10-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3.
What are the key properties of methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2810316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).