methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C14H16N2O4S — CID 22551856

IUPACmethyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c1-16(10-11-6-4-3-5-7-11)21(18,19)12-8-13(15-9-12)14(17)20-2/h3-9,15H,10H2,1-2H3
InChIKeyVGGVBFUPKMZGRP-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds5

About methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22551856) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22551856
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O4S/c1-16(10-11-6-4-3-5-7-11)21(18,19)12-8-13(15-9-12)14(17)20-2/h3-9,15H,10H2,1-2H3
InChIKeyVGGVBFUPKMZGRP-UHFFFAOYSA-N
XLogP1.62
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 22551856) is methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VGGVBFUPKMZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(10-11-6-4-3-5-7-11)21(18,19)12-8-13(15-9-12)14(17)20-2/h3-9,15H,10H2,1-2H3.
What are the key properties of methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22551856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).