ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C13H22N2O4S — CID 20923295

IUPACethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)CC
InChIInChI=1S/C13H22N2O4S/c1-6-8(3)15-20(17,18)12-10(5)14-9(4)11(12)13(16)19-7-2/h8,14-15H,6-7H2,1-5H3
InChIKeyCOZZHNLVGHJNJK-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.89
Rot. Bonds6

About ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20923295) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20923295
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)CC
InChIInChI=1S/C13H22N2O4S/c1-6-8(3)15-20(17,18)12-10(5)14-9(4)11(12)13(16)19-7-2/h8,14-15H,6-7H2,1-5H3
InChIKeyCOZZHNLVGHJNJK-UHFFFAOYSA-N
XLogP1.89
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20923295) is ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)CC.
What is the InChIKey of ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is COZZHNLVGHJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-6-8(3)15-20(17,18)12-10(5)14-9(4)11(12)13(16)19-7-2/h8,14-15H,6-7H2,1-5H3.
What are the key properties of ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butan-2-ylsulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).