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

C13H20N2O5S — CID 81435167

IUPACethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCOC2)c1C
InChIInChI=1S/C13H20N2O5S/c1-4-20-13(16)11-8(2)12(9(3)14-11)21(17,18)15-10-5-6-19-7-10/h10,14-15H,4-7H2,1-3H3
InChIKeyAIPLPDGIGGRWDM-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.88
Rot. Bonds5

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

ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 81435167) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID81435167
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nameethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCOC2)c1C
InChIInChI=1S/C13H20N2O5S/c1-4-20-13(16)11-8(2)12(9(3)14-11)21(17,18)15-10-5-6-19-7-10/h10,14-15H,4-7H2,1-3H3
InChIKeyAIPLPDGIGGRWDM-UHFFFAOYSA-N
XLogP0.88
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 81435167) is ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCOC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is AIPLPDGIGGRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-20-13(16)11-8(2)12(9(3)14-11)21(17,18)15-10-5-6-19-7-10/h10,14-15H,4-7H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.88, 5 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-(oxolan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 81435167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).