ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate

C9H14N2O4S — CID 80717143

IUPACethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C9H14N2O4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3,(H2,10,13,14)
InChIKeyBSJCJRSHNNNRLB-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.46
Rot. Bonds3

About ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate (PubChem CID 80717143) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate
PubChem CID80717143
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Nameethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C9H14N2O4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3,(H2,10,13,14)
InChIKeyBSJCJRSHNNNRLB-UHFFFAOYSA-N
XLogP0.46
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate (CID 80717143) is ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(N)(=O)=O)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate?
The InChIKey is BSJCJRSHNNNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-4-15-9(12)7-5(2)8(6(3)11-7)16(10,13)14/h11H,4H2,1-3H3,(H2,10,13,14).
What are the key properties of ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 80717143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).