ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate

C9H13NO4S — CID 99990576

IUPACethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)CC)c[nH]1
InChIInChI=1S/C9H13NO4S/c1-3-14-9(11)8-5-7(6-10-8)15(12,13)4-2/h5-6,10H,3-4H2,1-2H3
InChIKeyCAYHZUDQTOVKHE-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.99
Rot. Bonds4

About ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate

ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 99990576) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID99990576
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)CC)c[nH]1
InChIInChI=1S/C9H13NO4S/c1-3-14-9(11)8-5-7(6-10-8)15(12,13)4-2/h5-6,10H,3-4H2,1-2H3
InChIKeyCAYHZUDQTOVKHE-UHFFFAOYSA-N
XLogP0.99
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 150375685
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65380855
2-propan-2-yloxyethyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65382693
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
CID 90178951
methyl 4-(propylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625900
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732
ethyl 2-ethylsulfonyl-1-methyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 10589188
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate (CID 99990576) is ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)CC)c[nH]1.
What is the InChIKey of ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is CAYHZUDQTOVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-3-14-9(11)8-5-7(6-10-8)15(12,13)4-2/h5-6,10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate?
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 99990576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).