ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

C13H22ClN3O4S — CID 119961813

IUPACethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCNCC2)c1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-9(2)12(10(3)15-11)21(18,19)16-7-5-14-6-8-16;/h14-15H,4-8H2,1-3H3;1H
InChIKeyXBKXUKVPAILBAJ-UHFFFAOYSA-N
MW351.86 g/mol
LogP0.82
Rot. Bonds4

About ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 119961813) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID119961813
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC Nameethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCNCC2)c1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-9(2)12(10(3)15-11)21(18,19)16-7-5-14-6-8-16;/h14-15H,4-8H2,1-3H3;1H
InChIKeyXBKXUKVPAILBAJ-UHFFFAOYSA-N
XLogP0.82
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 53025956
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 3,5-dimethyl-4-(2-piperazin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 119966598
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154858542
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 81423507
3,5-dimethyl-4-(3-oxopiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 81427909
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (CID 119961813) is ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCNCC2)c1C.Cl.
What is the InChIKey of ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is XBKXUKVPAILBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.ClH/c1-4-20-13(17)11-9(2)12(10(3)15-11)21(18,19)16-7-5-14-6-8-16;/h14-15H,4-8H2,1-3H3;1H.
What are the key properties of ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 119961813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).