methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate

C13H20N2O4S — CID 22515654

IUPACmethyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)cn1C
InChIInChI=1S/C13H20N2O4S/c1-10-5-4-6-15(8-10)20(17,18)11-7-12(13(16)19-3)14(2)9-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyGETLCACTDYXILV-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.23
Rot. Bonds3

About methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate

methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate (PubChem CID 22515654) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate
PubChem CID22515654
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)cn1C
InChIInChI=1S/C13H20N2O4S/c1-10-5-4-6-15(8-10)20(17,18)11-7-12(13(16)19-3)14(2)9-11/h7,9-10H,4-6,8H2,1-3H3
InChIKeyGETLCACTDYXILV-UHFFFAOYSA-N
XLogP1.23
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate (CID 22515654) is methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC(C)C2)cn1C.
What is the InChIKey of methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate?
The InChIKey is GETLCACTDYXILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-5-4-6-15(8-10)20(17,18)11-7-12(13(16)19-3)14(2)9-11/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate?
methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 22515654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).