N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide

C20H22N2O5S — CID 135600642

IUPACN-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(S(=O)(=O)NCc3ccco3)cc2)=C(O)C1
InChIInChI=1S/C20H22N2O5S/c1-20(2)10-18(23)17(19(24)11-20)13-21-14-5-7-16(8-6-14)28(25,26)22-12-15-4-3-9-27-15/h3-9,13,22-23H,10-12H2,1-2H3/b21-13+
InChIKeyRWPFLJQCBKAGCK-FYJGNVAPSA-N
MW402.47 g/mol
LogP3.66
Rot. Bonds6

About N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide

N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide (PubChem CID 135600642) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide
PubChem CID135600642
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(S(=O)(=O)NCc3ccco3)cc2)=C(O)C1
InChIInChI=1S/C20H22N2O5S/c1-20(2)10-18(23)17(19(24)11-20)13-21-14-5-7-16(8-6-14)28(25,26)22-12-15-4-3-9-27-15/h3-9,13,22-23H,10-12H2,1-2H3/b21-13+
InChIKeyRWPFLJQCBKAGCK-FYJGNVAPSA-N
XLogP3.66
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((4-(Furan-2-yl)-2,6-dioxocyclohexylidene)methylamino)benzenesulfonamide (2d)
CID 137241592
N-[2-[(e)-2-furylmethyliminomethyl)phenyl]-4-methylbenzenesulfonamide
CID 176469626
N-(furan-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate
CID 2214628
N-(furan-2-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenecarboximidate
CID 2243239
N-[[5-[(4-fluorophenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 125779702
N-[[5-[(2-fluorophenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 125786261
N-({5-[(E)-{[4-(benzyloxy)phenyl]imino}methyl]furan-2-yl}methyl)benzenesulfonamide
CID 1365160
4-acetyl-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]benzenesulfonamide
CID 2543666
N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 1279096
N-(furan-2-ylmethyl)-2-[(4-nitrophenyl)sulfonylamino]benzenecarboximidate
CID 2224739
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]benzenecarboximidate
CID 4753740
4-amino-N-(furan-2-ylmethyl)-2-methylbenzenesulfonamide
CID 43256936

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide (CID 135600642) is N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide is CC1(C)CC(=O)C(/C=N/c2ccc(S(=O)(=O)NCc3ccco3)cc2)=C(O)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide?
The InChIKey is RWPFLJQCBKAGCK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(2)10-18(23)17(19(24)11-20)13-21-14-5-7-16(8-6-14)28(25,26)22-12-15-4-3-9-27-15/h3-9,13,22-23H,10-12H2,1-2H3/b21-13+.
What are the key properties of N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide?
N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135600642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).