ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C18H19ClN2O7S — CID 2458474

IUPACethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O7S/c1-4-27-18(24)16-10(3)21-9(2)15(16)13(22)8-28-17(23)11-5-6-12(19)14(7-11)29(20,25)26/h5-7,21H,4,8H2,1-3H3,(H2,20,25,26)
InChIKeyIBEKKSWTAQFVRI-UHFFFAOYSA-N
MW442.88 g/mol
LogP2.15
Rot. Bonds7

About ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2458474) has the molecular formula C18H19ClN2O7S and a molecular weight of 442.88 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2458474
Molecular FormulaC18H19ClN2O7S
Molecular Weight442.88 g/mol
Exact Mass442.06
IUPAC Nameethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O7S/c1-4-27-18(24)16-10(3)21-9(2)15(16)13(22)8-28-17(23)11-5-6-12(19)14(7-11)29(20,25)26/h5-7,21H,4,8H2,1-3H3,(H2,20,25,26)
InChIKeyIBEKKSWTAQFVRI-UHFFFAOYSA-N
XLogP2.15
TPSA145.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2458474) is ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IBEKKSWTAQFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S/c1-4-27-18(24)16-10(3)21-9(2)15(16)13(22)8-28-17(23)11-5-6-12(19)14(7-11)29(20,25)26/h5-7,21H,4,8H2,1-3H3,(H2,20,25,26).
What are the key properties of ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 442.88 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2458474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).