N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide

C23H19FN2O3S — CID 25215774

IUPACN-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C#Cc2ccc(F)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-17-3-13-23(14-4-17)30(27,28)26-25-16-20-15-21(24)10-9-19(20)8-5-18-6-11-22(29-2)12-7-18/h3-4,6-7,9-16,26H,1-2H3/b25-16+
InChIKeyAVLYVRBUEWAGEI-PCLIKHOPSA-N
MW422.48 g/mol
LogP3.85
Rot. Bonds5

About N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 25215774) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID25215774
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC NameN-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C#Cc2ccc(F)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-17-3-13-23(14-4-17)30(27,28)26-25-16-20-15-21(24)10-9-19(20)8-5-18-6-11-22(29-2)12-7-18/h3-4,6-7,9-16,26H,1-2H3/b25-16+
InChIKeyAVLYVRBUEWAGEI-PCLIKHOPSA-N
XLogP3.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 5706325
N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
3-Fluoro-4-methoxy-[1,1'';2'',1'''']terphenyl-4''''-sulfonic acid amide
CID 10808251
N'-(4-Methoxybenzylidene)benzenesulfonohydrazide
CID 6908543
N'-(4-(Benzyloxy)benzylidene)-4-methylbenzenesulfonohydrazide
CID 5334654
4-methyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5511356
4-[2-[(4-Methoxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 118736318
N-[(Z)-(2-fluorophenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 5407706
N-[(4-Methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 766935
N-[(E)-[2-(2,5-dimethoxyphenyl)phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 16759049
N'-(2-(Benzyloxy)benzylidene)-4-methylbenzenesulfonohydrazide
CID 6896372
N'-(1-(4-Methoxyphenyl)propylidene)-4-methylbenzenesulfonohydrazide
CID 5348286

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 25215774) is N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide is COc1ccc(C#Cc2ccc(F)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is AVLYVRBUEWAGEI-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-17-3-13-23(14-4-17)30(27,28)26-25-16-20-15-21(24)10-9-19(20)8-5-18-6-11-22(29-2)12-7-18/h3-4,6-7,9-16,26H,1-2H3/b25-16+.
What are the key properties of N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25215774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).