ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate

C13H20N2O5S — CID 20923402

IUPACethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H20N2O5S/c1-4-20-13(16)11-9(2)14-10(3)12(11)21(17,18)15-5-7-19-8-6-15/h14H,4-8H2,1-3H3
InChIKeyOXGBRAUURXVNAI-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.83
Rot. Bonds4

About ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 20923402) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate
PubChem CID20923402
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Nameethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H20N2O5S/c1-4-20-13(16)11-9(2)14-10(3)12(11)21(17,18)15-5-7-19-8-6-15/h14H,4-8H2,1-3H3
InChIKeyOXGBRAUURXVNAI-UHFFFAOYSA-N
XLogP0.83
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate (CID 20923402) is ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is OXGBRAUURXVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-20-13(16)11-9(2)14-10(3)12(11)21(17,18)15-5-7-19-8-6-15/h14H,4-8H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).