5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

C20H18N2O6S — CID 135788139

IUPAC5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1O
InChIInChI=1S/C20H18N2O6S/c1-27-17-9-5-6-14(19(17)23)12-21-22-20(24)18-11-10-15(28-18)13-29(25,26)16-7-3-2-4-8-16/h2-12,23H,13H2,1H3,(H,22,24)/b21-12+
InChIKeyXOTDCIOSXSVTOK-CIAFOILYSA-N
MW414.44 g/mol
LogP2.73
Rot. Bonds7

About 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135788139) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID135788139
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1O
InChIInChI=1S/C20H18N2O6S/c1-27-17-9-5-6-14(19(17)23)12-21-22-20(24)18-11-10-15(28-18)13-29(25,26)16-7-3-2-4-8-16/h2-12,23H,13H2,1H3,(H,22,24)/b21-12+
InChIKeyXOTDCIOSXSVTOK-CIAFOILYSA-N
XLogP2.73
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonylmethyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]furan-2-carboxamide
CID 9350236
5-(benzenesulfonylmethyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]furan-2-carboxamide
CID 9350129
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454
2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5076592
5-bromo-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 135489071
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
5-[(2-chlorophenoxy)methyl]-N-[(E)-(2,4-dimethoxy-3-methylphenyl)methylideneamino]furan-2-carboxamide
CID 6874399
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
5-(benzenesulfonylmethyl)-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 26736329

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (CID 135788139) is 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is COc1cccc(/C=N/NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1O.
What is the InChIKey of 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is XOTDCIOSXSVTOK-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-27-17-9-5-6-14(19(17)23)12-21-22-20(24)18-11-10-15(28-18)13-29(25,26)16-7-3-2-4-8-16/h2-12,23H,13H2,1H3,(H,22,24)/b21-12+.
What are the key properties of 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135788139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).