N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide

C23H23FN2O4S — CID 154718748

IUPACN-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C23H23FN2O4S/c1-17-6-12-22(13-7-17)31(27,28)26-16-23(19-4-3-5-20(24)14-19)30-25-15-18-8-10-21(29-2)11-9-18/h3-15,23,26H,16H2,1-2H3/b25-15+
InChIKeyQZEHNVJLLCJKLY-MFKUBSTISA-N
MW442.51 g/mol
LogP4.21
Rot. Bonds9

About N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide

N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide (PubChem CID 154718748) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
PubChem CID154718748
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC NameN-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C23H23FN2O4S/c1-17-6-12-22(13-7-17)31(27,28)26-16-23(19-4-3-5-20(24)14-19)30-25-15-18-8-10-21(29-2)11-9-18/h3-15,23,26H,16H2,1-2H3/b25-15+
InChIKeyQZEHNVJLLCJKLY-MFKUBSTISA-N
XLogP4.21
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-(Benzyloxy)benzylidene)-4-methylbenzenesulfonohydrazide
CID 5334654
4-[2-[(4-Methoxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 118736318
4-[2-[(4-Phenylmethoxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 118736322
[3-(4-Methoxyphenyl)-2-(p-tolylsulfonylamino)propyl] 4-methylbenzenesulfonate
CID 394212
N'-{4-[(2-fluorobenzyl)oxy]benzylidene}benzenesulfonohydrazide
CID 6872496
N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 25215774
(E)-2-(((2,6-difluoro-4-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826157
N-[2-(2-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718754
N-[2-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718755
N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718760
4'-methoxy-N-phenethyl-[1,1'-biphenyl]-4-sulfonamide
CID 2190924
N'-{4-[(4-fluorobenzyl)oxy]benzylidene}-4-methylbenzenesulfonohydrazide
CID 6872511

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide (CID 154718748) is N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide is COc1ccc(/C=N/OC(CNS(=O)(=O)c2ccc(C)cc2)c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
The InChIKey is QZEHNVJLLCJKLY-MFKUBSTISA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-17-6-12-22(13-7-17)31(27,28)26-16-23(19-4-3-5-20(24)14-19)30-25-15-18-8-10-21(29-2)11-9-18/h3-15,23,26H,16H2,1-2H3/b25-15+.
What are the key properties of N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide?
N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide has a molecular weight of 442.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154718748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).