N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide

C24H25FN2O4S — CID 110516370

IUPACN-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)ccc1OCc1cc(C)ccc1C
InChIInChI=1S/C24H25FN2O4S/c1-4-30-24-14-19(15-26-27-32(28,29)22-10-8-21(25)9-11-22)7-12-23(24)31-16-20-13-17(2)5-6-18(20)3/h5-15,27H,4,16H2,1-3H3/b26-15+
InChIKeyGAKYTLFOJWDMAZ-CVKSISIWSA-N
MW456.54 g/mol
LogP4.73
Rot. Bonds9

About N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide

N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 110516370) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide
PubChem CID110516370
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC NameN-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)ccc1OCc1cc(C)ccc1C
InChIInChI=1S/C24H25FN2O4S/c1-4-30-24-14-19(15-26-27-32(28,29)22-10-8-21(25)9-11-22)7-12-23(24)31-16-20-13-17(2)5-6-18(20)3/h5-15,27H,4,16H2,1-3H3/b26-15+
InChIKeyGAKYTLFOJWDMAZ-CVKSISIWSA-N
XLogP4.73
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.73
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-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6872725
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
N-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515412
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110517954
N-[(Z)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 5430799
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 6872611
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572
4-ethoxy-N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516670

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide (CID 110516370) is N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)ccc1OCc1cc(C)ccc1C.
What is the InChIKey of N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is GAKYTLFOJWDMAZ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-4-30-24-14-19(15-26-27-32(28,29)22-10-8-21(25)9-11-22)7-12-23(24)31-16-20-13-17(2)5-6-18(20)3/h5-15,27H,4,16H2,1-3H3/b26-15+.
What are the key properties of N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide?
N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 456.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 110516370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).