N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

C16H16BrFN2O4S — CID 110516388

IUPACN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C16H16BrFN2O4S/c1-3-24-15-9-11(8-14(17)16(15)23-2)10-19-20-25(21,22)13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyACHPPHWQMYFQNH-VXLYETTFSA-N
MW431.28 g/mol
LogP3.31
Rot. Bonds7

About N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 110516388) has the molecular formula C16H16BrFN2O4S and a molecular weight of 431.28 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
PubChem CID110516388
Molecular FormulaC16H16BrFN2O4S
Molecular Weight431.28 g/mol
Exact Mass430.00
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C16H16BrFN2O4S/c1-3-24-15-9-11(8-14(17)16(15)23-2)10-19-20-25(21,22)13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyACHPPHWQMYFQNH-VXLYETTFSA-N
XLogP3.31
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.31
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)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516392
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517154
4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516039
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517091
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (CID 110516388) is N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is ACHPPHWQMYFQNH-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16BrFN2O4S/c1-3-24-15-9-11(8-14(17)16(15)23-2)10-19-20-25(21,22)13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 431.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 110516388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).