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

C16H18N2O6S — CID 22515751

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C
InChIInChI=1S/C16H18N2O6S/c1-3-22-16(19)13-7-12(9-18(13)2)25(20,21)17-8-11-4-5-14-15(6-11)24-10-23-14/h4-7,9,17H,3,8,10H2,1-2H3
InChIKeySLXUKMHLUINAQR-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.41
Rot. Bonds6

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

ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 22515751) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID22515751
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C
InChIInChI=1S/C16H18N2O6S/c1-3-22-16(19)13-7-12(9-18(13)2)25(20,21)17-8-11-4-5-14-15(6-11)24-10-23-14/h4-7,9,17H,3,8,10H2,1-2H3
InChIKeySLXUKMHLUINAQR-UHFFFAOYSA-N
XLogP1.41
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 22515751) is ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cn1C.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is SLXUKMHLUINAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-3-22-16(19)13-7-12(9-18(13)2)25(20,21)17-8-11-4-5-14-15(6-11)24-10-23-14/h4-7,9,17H,3,8,10H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).