methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate

C14H16N2O4S — CID 6625524

IUPACmethyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cn1C
InChIInChI=1S/C14H16N2O4S/c1-16-10-12(8-13(16)14(17)20-2)21(18,19)15-9-11-6-4-3-5-7-11/h3-8,10,15H,9H2,1-2H3
InChIKeyHRCBBIJGYCSYSJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.29
Rot. Bonds5

About methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate

methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 6625524) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID6625524
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cn1C
InChIInChI=1S/C14H16N2O4S/c1-16-10-12(8-13(16)14(17)20-2)21(18,19)15-9-11-6-4-3-5-7-11/h3-8,10,15H,9H2,1-2H3
InChIKeyHRCBBIJGYCSYSJ-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 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 6625524) is methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)cn1C.
What is the InChIKey of methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is HRCBBIJGYCSYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-10-12(8-13(16)14(17)20-2)21(18,19)15-9-11-6-4-3-5-7-11/h3-8,10,15H,9H2,1-2H3.
What are the key properties of methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(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 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 6625524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).