methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

C13H19N3O5S — CID 2809929

IUPACmethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C
InChIInChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17)
InChIKeyGKRYDJDOJUZGPY-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.30
Rot. Bonds4

About methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 2809929) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID2809929
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C
InChIInChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17)
InChIKeyGKRYDJDOJUZGPY-UHFFFAOYSA-N
XLogP-0.30
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
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-(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
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
Ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
CID 22515695
Ethyl 1-methyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 22515783
methyl 1-methyl-5-[(4-methylpiperazino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 2809930
methyl 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810189
methyl 1-methyl-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 2810191

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 2809929) is methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C.
What is the InChIKey of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GKRYDJDOJUZGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17).
What are the key properties of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2809929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).