ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

C12H18N2O5S — CID 22515810

IUPACethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C
InChIInChI=1S/C12H18N2O5S/c1-3-19-12(15)11-8-10(9-13(11)2)20(16,17)14-4-6-18-7-5-14/h8-9H,3-7H2,1-2H3
InChIKeyNVFQVYXNHSTVLH-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.22
Rot. Bonds4

About ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (PubChem CID 22515810) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
PubChem CID22515810
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Nameethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C
InChIInChI=1S/C12H18N2O5S/c1-3-19-12(15)11-8-10(9-13(11)2)20(16,17)14-4-6-18-7-5-14/h8-9H,3-7H2,1-2H3
InChIKeyNVFQVYXNHSTVLH-UHFFFAOYSA-N
XLogP0.22
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (CID 22515810) is ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is NVFQVYXNHSTVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-19-12(15)11-8-10(9-13(11)2)20(16,17)14-4-6-18-7-5-14/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 22515810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).