methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C15H16N2O6S — CID 22515659

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C
InChIInChI=1S/C15H16N2O6S/c1-17-8-11(6-12(17)15(18)21-2)24(19,20)16-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8,16H,7,9H2,1-2H3
InChIKeyYGFMHGYUAPBMLT-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.02
Rot. Bonds5

About methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 22515659) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID22515659
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C
InChIInChI=1S/C15H16N2O6S/c1-17-8-11(6-12(17)15(18)21-2)24(19,20)16-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8,16H,7,9H2,1-2H3
InChIKeyYGFMHGYUAPBMLT-UHFFFAOYSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 22515659) is methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is YGFMHGYUAPBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-17-8-11(6-12(17)15(18)21-2)24(19,20)16-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8,16H,7,9H2,1-2H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).