ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate

C18H23NO5S — CID 3244555

IUPACethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C
InChIInChI=1S/C18H23NO5S/c1-4-23-18(20)17-13(3)15-11-14(5-6-16(15)24-17)25(21,22)19-9-7-12(2)8-10-19/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyHIKAYUYKFLRFCF-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate (PubChem CID 3244555) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
PubChem CID3244555
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C
InChIInChI=1S/C18H23NO5S/c1-4-23-18(20)17-13(3)15-11-14(5-6-16(15)24-17)25(21,22)19-9-7-12(2)8-10-19/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyHIKAYUYKFLRFCF-UHFFFAOYSA-N
XLogP3.34
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate (CID 3244555) is ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The InChIKey is HIKAYUYKFLRFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-4-23-18(20)17-13(3)15-11-14(5-6-16(15)24-17)25(21,22)19-9-7-12(2)8-10-19/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3244555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).