methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate

C13H20N2O5S — CID 2742869

IUPACmethyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCOCC2)c(C)n(C)c1C
InChIInChI=1S/C13H20N2O5S/c1-9-11(13(16)19-4)12(10(2)14(9)3)21(17,18)15-5-7-20-8-6-15/h5-8H2,1-4H3
InChIKeyLHKYKQFOTWOHSB-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.45
Rot. Bonds3

About methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate

methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate (PubChem CID 2742869) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate
PubChem CID2742869
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCOCC2)c(C)n(C)c1C
InChIInChI=1S/C13H20N2O5S/c1-9-11(13(16)19-4)12(10(2)14(9)3)21(17,18)15-5-7-20-8-6-15/h5-8H2,1-4H3
InChIKeyLHKYKQFOTWOHSB-UHFFFAOYSA-N
XLogP0.45
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate?
The IUPAC name of methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate (CID 2742869) is methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCOCC2)c(C)n(C)c1C.
What is the InChIKey of methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate?
The InChIKey is LHKYKQFOTWOHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9-11(13(16)19-4)12(10(2)14(9)3)21(17,18)15-5-7-20-8-6-15/h5-8H2,1-4H3.
What are the key properties of methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate?
methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,5-trimethyl-4-morpholin-4-ylsulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 2742869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).