ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate

C18H31N3O5S — CID 20938556

IUPACethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCCC(C)N2CCOCC2)c(C)n(C)c1C
InChIInChI=1S/C18H31N3O5S/c1-6-26-18(22)16-14(3)20(5)15(4)17(16)27(23,24)19-8-7-13(2)21-9-11-25-12-10-21/h13,19H,6-12H2,1-5H3
InChIKeyPZEYADWUPRJMJJ-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.21
Rot. Bonds8

About ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate (PubChem CID 20938556) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate
PubChem CID20938556
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Nameethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCCC(C)N2CCOCC2)c(C)n(C)c1C
InChIInChI=1S/C18H31N3O5S/c1-6-26-18(22)16-14(3)20(5)15(4)17(16)27(23,24)19-8-7-13(2)21-9-11-25-12-10-21/h13,19H,6-12H2,1-5H3
InChIKeyPZEYADWUPRJMJJ-UHFFFAOYSA-N
XLogP1.21
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate (CID 20938556) is ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)NCCC(C)N2CCOCC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate?
The InChIKey is PZEYADWUPRJMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-6-26-18(22)16-14(3)20(5)15(4)17(16)27(23,24)19-8-7-13(2)21-9-11-25-12-10-21/h13,19H,6-12H2,1-5H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-(3-morpholin-4-ylbutylsulfamoyl)pyrrole-3-carboxylate is sourced from PubChem (CID 20938556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).