ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C18H24N2O5S — CID 20923419

IUPACethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C18H24N2O5S/c1-5-24-15-9-7-14(8-10-15)11-19-26(22,23)17-13(4)20-12(3)16(17)18(21)25-6-2/h7-10,19-20H,5-6,11H2,1-4H3
InChIKeyLJVAKRGDYLALKL-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.69
Rot. Bonds8

About ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20923419) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20923419
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C18H24N2O5S/c1-5-24-15-9-7-14(8-10-15)11-19-26(22,23)17-13(4)20-12(3)16(17)18(21)25-6-2/h7-10,19-20H,5-6,11H2,1-4H3
InChIKeyLJVAKRGDYLALKL-UHFFFAOYSA-N
XLogP2.69
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20923419) is ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCc1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LJVAKRGDYLALKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-24-15-9-7-14(8-10-15)11-19-26(22,23)17-13(4)20-12(3)16(17)18(21)25-6-2/h7-10,19-20H,5-6,11H2,1-4H3.
What are the key properties of ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxyphenyl)methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).