ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate

C16H19NO6S — CID 3237275

IUPACethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C
InChIInChI=1S/C16H19NO6S/c1-3-22-16(18)15-11(2)13-10-12(4-5-14(13)23-15)24(19,20)17-6-8-21-9-7-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXUYGSLRBJXMIMK-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.94
Rot. Bonds4

About ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate (PubChem CID 3237275) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate
PubChem CID3237275
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Nameethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C
InChIInChI=1S/C16H19NO6S/c1-3-22-16(18)15-11(2)13-10-12(4-5-14(13)23-15)24(19,20)17-6-8-21-9-7-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXUYGSLRBJXMIMK-UHFFFAOYSA-N
XLogP1.94
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate (CID 3237275) is ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate?
The InChIKey is XUYGSLRBJXMIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-3-22-16(18)15-11(2)13-10-12(4-5-14(13)23-15)24(19,20)17-6-8-21-9-7-17/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3237275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).