N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide

C13H20N2O4S — CID 136575617

IUPACN-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide
SMILESCCOc1ccc(O)c(/C=N/CCCNS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-19-12-5-6-13(16)11(9-12)10-14-7-4-8-15-20(2,17)18/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyITASISHVOSVIRS-GXDHUFHOSA-N
MW300.38 g/mol
LogP1.15
Rot. Bonds8

About N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide

N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide (PubChem CID 136575617) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide
PubChem CID136575617
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide
SMILESCCOc1ccc(O)c(/C=N/CCCNS(C)(=O)=O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-19-12-5-6-13(16)11(9-12)10-14-7-4-8-15-20(2,17)18/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3/b14-10+
InChIKeyITASISHVOSVIRS-GXDHUFHOSA-N
XLogP1.15
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-[2-[4-(hydroxymethyl)phenyl]ethyliminomethyl]phenol
CID 136730298
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
2-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814303
4-ethoxy-2-[[2-(4-fluorophenyl)-2-hydroxyethyl]iminomethyl]phenol
CID 136759251
2-[(2-cyclopentyl-2-hydroxyethyl)iminomethyl]-4-ethoxyphenol
CID 136819093
butyl 3-[4-[(5-butoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136778125
2-[2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]ethyliminomethyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 142265879
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
CID 135587662
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
2-[2-[4-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]ethylsulfanyl]butylsulfanyl]ethyliminomethyl]-4-methoxyphenol
CID 137082870

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide (CID 136575617) is N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide is CCOc1ccc(O)c(/C=N/CCCNS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide?
The InChIKey is ITASISHVOSVIRS-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-19-12-5-6-13(16)11(9-12)10-14-7-4-8-15-20(2,17)18/h5-6,9-10,15-16H,3-4,7-8H2,1-2H3/b14-10+.
What are the key properties of N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide?
N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-ethoxy-2-hydroxyphenyl)methylideneamino]propyl]methanesulfonamide is sourced from PubChem (CID 136575617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).