ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate

C19H26N2O5S — CID 120875011

IUPACethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(CNC)CC3)cc2c1C
InChIInChI=1S/C19H26N2O5S/c1-4-25-19(22)18-13(2)16-11-15(5-6-17(16)26-18)27(23,24)21-9-7-14(8-10-21)12-20-3/h5-6,11,14,20H,4,7-10,12H2,1-3H3
InChIKeyAYEHPUQTVVZHJN-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.54
Rot. Bonds6

About ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate (PubChem CID 120875011) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
PubChem CID120875011
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nameethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(CNC)CC3)cc2c1C
InChIInChI=1S/C19H26N2O5S/c1-4-25-19(22)18-13(2)16-11-15(5-6-17(16)26-18)27(23,24)21-9-7-14(8-10-21)12-20-3/h5-6,11,14,20H,4,7-10,12H2,1-3H3
InChIKeyAYEHPUQTVVZHJN-UHFFFAOYSA-N
XLogP2.54
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate (CID 120875011) is ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(CNC)CC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
The InChIKey is AYEHPUQTVVZHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-4-25-19(22)18-13(2)16-11-15(5-6-17(16)26-18)27(23,24)21-9-7-14(8-10-21)12-20-3/h5-6,11,14,20H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 120875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).