methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate

C13H18N2O4S — CID 62006621

IUPACmethyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
SMILESCNS(=O)(=O)c1ccccc1N1CCCC1C(=O)OC
InChIInChI=1S/C13H18N2O4S/c1-14-20(17,18)12-8-4-3-6-10(12)15-9-5-7-11(15)13(16)19-2/h3-4,6,8,11,14H,5,7,9H2,1-2H3
InChIKeyXYYGUSVQVGPABR-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.74
Rot. Bonds4

About methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate

methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 62006621) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID62006621
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate
SMILESCNS(=O)(=O)c1ccccc1N1CCCC1C(=O)OC
InChIInChI=1S/C13H18N2O4S/c1-14-20(17,18)12-8-4-3-6-10(12)15-9-5-7-11(15)13(16)19-2/h3-4,6,8,11,14H,5,7,9H2,1-2H3
InChIKeyXYYGUSVQVGPABR-UHFFFAOYSA-N
XLogP0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate (CID 62006621) is methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate is CNS(=O)(=O)c1ccccc1N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is XYYGUSVQVGPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14-20(17,18)12-8-4-3-6-10(12)15-9-5-7-11(15)13(16)19-2/h3-4,6,8,11,14H,5,7,9H2,1-2H3.
What are the key properties of methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(methylsulfamoyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62006621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).