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

C22H28N2O7S — CID 2125707

IUPACethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C22H28N2O7S/c1-6-24(7-2)32(28,29)17-11-9-10-16(12-17)21(26)31-13-18(25)19-14(4)23-15(5)20(19)22(27)30-8-3/h9-12,23H,6-8,13H2,1-5H3
InChIKeyITOYKQTZAVAVNX-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.88
Rot. Bonds10

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

ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2125707) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2125707
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Nameethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C22H28N2O7S/c1-6-24(7-2)32(28,29)17-11-9-10-16(12-17)21(26)31-13-18(25)19-14(4)23-15(5)20(19)22(27)30-8-3/h9-12,23H,6-8,13H2,1-5H3
InChIKeyITOYKQTZAVAVNX-UHFFFAOYSA-N
XLogP2.88
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2125707) is ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ITOYKQTZAVAVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-6-24(7-2)32(28,29)17-11-9-10-16(12-17)21(26)31-13-18(25)19-14(4)23-15(5)20(19)22(27)30-8-3/h9-12,23H,6-8,13H2,1-5H3.
What are the key properties of ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2125707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).