ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C13H22N2O4S — CID 81423507

IUPACethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCCN(C)S(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C13H22N2O4S/c1-6-8-15(5)20(17,18)12-9(3)11(14-10(12)4)13(16)19-7-2/h14H,6-8H2,1-5H3
InChIKeyZIBSLEYFWHZDQO-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.84
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 81423507) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID81423507
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCCN(C)S(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C13H22N2O4S/c1-6-8-15(5)20(17,18)12-9(3)11(14-10(12)4)13(16)19-7-2/h14H,6-8H2,1-5H3
InChIKeyZIBSLEYFWHZDQO-UHFFFAOYSA-N
XLogP1.84
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-hydroxypropyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81434873
ethyl 4-[butan-2-yl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 80738995
4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423463
ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71911332
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81424086
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 81423507) is ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate is CCCN(C)S(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZIBSLEYFWHZDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-6-8-15(5)20(17,18)12-9(3)11(14-10(12)4)13(16)19-7-2/h14H,6-8H2,1-5H3.
What are the key properties of ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[methyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81423507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).