ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate

C12H20N2O4S — CID 6623717

IUPACethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(C)CC)cn1C
InChIInChI=1S/C12H20N2O4S/c1-5-9(3)13-19(16,17)10-7-11(14(4)8-10)12(15)18-6-2/h7-9,13H,5-6H2,1-4H3
InChIKeyOOKMLZRNCYINNZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.28
Rot. Bonds6

About ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate

ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 6623717) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID6623717
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Nameethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(C)CC)cn1C
InChIInChI=1S/C12H20N2O4S/c1-5-9(3)13-19(16,17)10-7-11(14(4)8-10)12(15)18-6-2/h7-9,13H,5-6H2,1-4H3
InChIKeyOOKMLZRNCYINNZ-UHFFFAOYSA-N
XLogP1.28
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 6623717) is ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NC(C)CC)cn1C.
What is the InChIKey of ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is OOKMLZRNCYINNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-5-9(3)13-19(16,17)10-7-11(14(4)8-10)12(15)18-6-2/h7-9,13H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate?
ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 6623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).