ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate

C17H22N2O5S — CID 120876450

IUPACethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc2c1C
InChIInChI=1S/C17H22N2O5S/c1-3-23-17(20)16-11(2)14-9-13(6-7-15(14)24-16)25(21,22)19-12-5-4-8-18-10-12/h6-7,9,12,18-19H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyHMYXICLDJMJHBH-GFCCVEGCSA-N
MW366.44 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 120876450) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID120876450
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nameethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc2c1C
InChIInChI=1S/C17H22N2O5S/c1-3-23-17(20)16-11(2)14-9-13(6-7-15(14)24-16)25(21,22)19-12-5-4-8-18-10-12/h6-7,9,12,18-19H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyHMYXICLDJMJHBH-GFCCVEGCSA-N
XLogP1.95
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride
CID 120874558
ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 120874645
ethyl 3-methyl-5-[[(3S)-pyrrolidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 124725014
ethyl 5-(piperidin-3-ylsulfamoyl)furan-2-carboxylate
CID 119964317
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642
ethyl 5-[(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 20962018
ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
CID 145274258
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 120876450) is ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is HMYXICLDJMJHBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-23-17(20)16-11(2)14-9-13(6-7-15(14)24-16)25(21,22)19-12-5-4-8-18-10-12/h6-7,9,12,18-19H,3-5,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 120876450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).