methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate

C12H19N3O4S — CID 2809930

IUPACmethyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)n1C
InChIInChI=1S/C12H19N3O4S/c1-13-6-8-15(9-7-13)20(17,18)11-5-4-10(14(11)2)12(16)19-3/h4-5H,6-9H2,1-3H3
InChIKeyCNGJQKFDUSJIJB-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.25
Rot. Bonds3

About methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate

methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate (PubChem CID 2809930) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate
PubChem CID2809930
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)n1C
InChIInChI=1S/C12H19N3O4S/c1-13-6-8-15(9-7-13)20(17,18)11-5-4-10(14(11)2)12(16)19-3/h4-5H,6-9H2,1-3H3
InChIKeyCNGJQKFDUSJIJB-UHFFFAOYSA-N
XLogP-0.25
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(azepan-1-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 2809931
methyl 5-{[4-(aminocarbonyl)piperidino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809929
methyl 5-{[4-(2-hydroxyethyl)piperazino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809932
Methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
CID 2810186
Methyl 5-[[(1,1-dimethylethyl)amino]sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810314
methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate (CID 2809930) is methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)n1C.
What is the InChIKey of methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate?
The InChIKey is CNGJQKFDUSJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-13-6-8-15(9-7-13)20(17,18)11-5-4-10(14(11)2)12(16)19-3/h4-5H,6-9H2,1-3H3.
What are the key properties of methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate?
methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 2809930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).