ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride

C17H23ClN2O5S — CID 120874558

IUPACethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCCNC3)cc2c1C.Cl
InChIInChI=1S/C17H22N2O5S.ClH/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;1H
InChIKeyQRIYTXWBLIQEGK-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.37
Rot. Bonds5

About ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride

ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 120874558) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID120874558
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Nameethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCCNC3)cc2c1C.Cl
InChIInChI=1S/C17H22N2O5S.ClH/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;1H
InChIKeyQRIYTXWBLIQEGK-UHFFFAOYSA-N
XLogP2.37
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 120876450
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
3-bromo-4-ethoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964398
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride (CID 120874558) is ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)c1oc2ccc(S(=O)(=O)NC3CCCNC3)cc2c1C.Cl.
What is the InChIKey of ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is QRIYTXWBLIQEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S.ClH/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;1H.
What are the key properties of ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 3-methyl-5-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 2.37, 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-(piperidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 120874558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).