ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

C17H25ClN2O5S — CID 120723211

IUPACethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(S(=O)(=O)NC3CNCCC3C)ccc2O1.Cl
InChIInChI=1S/C17H24N2O5S.ClH/c1-3-23-17(20)16-9-12-8-13(4-5-15(12)24-16)25(21,22)19-14-10-18-7-6-11(14)2;/h4-5,8,11,14,16,18-19H,3,6-7,9-10H2,1-2H3;1H
InChIKeyVELSEIAINHGPIO-UHFFFAOYSA-N
MW404.92 g/mol
LogP1.25
Rot. Bonds5

About ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride

ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 120723211) has the molecular formula C17H25ClN2O5S and a molecular weight of 404.92 g/mol. Its IUPAC name is ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID120723211
Molecular FormulaC17H25ClN2O5S
Molecular Weight404.92 g/mol
Exact Mass404.12
IUPAC Nameethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(S(=O)(=O)NC3CNCCC3C)ccc2O1.Cl
InChIInChI=1S/C17H24N2O5S.ClH/c1-3-23-17(20)16-9-12-8-13(4-5-15(12)24-16)25(21,22)19-14-10-18-7-6-11(14)2;/h4-5,8,11,14,16,18-19H,3,6-7,9-10H2,1-2H3;1H
InChIKeyVELSEIAINHGPIO-UHFFFAOYSA-N
XLogP1.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide;hydrochloride
CID 120723237
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120723238
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
ethyl 3-fluoro-5-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722828
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
3-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 55202262
N-[[2-methoxy-5-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]methyl]propanamide;hydrochloride
CID 120722908
3-(methoxymethyl)-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722944
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 65398834
3-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722663
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722763

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride (CID 120723211) is ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)C1Cc2cc(S(=O)(=O)NC3CNCCC3C)ccc2O1.Cl.
What is the InChIKey of ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is VELSEIAINHGPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S.ClH/c1-3-23-17(20)16-9-12-8-13(4-5-15(12)24-16)25(21,22)19-14-10-18-7-6-11(14)2;/h4-5,8,11,14,16,18-19H,3,6-7,9-10H2,1-2H3;1H.
What are the key properties of ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 404.92 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 120723211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).