N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

C15H14BrFN2O4S — CID 110516421

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C15H14BrFN2O4S/c1-22-14-8-10(7-13(16)15(14)23-2)9-18-19-24(20,21)12-5-3-11(17)4-6-12/h3-9,19H,1-2H3/b18-9+
InChIKeyVEJPATXRNAHKKQ-GIJQJNRQSA-N
MW417.26 g/mol
LogP2.92
Rot. Bonds6

About N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 110516421) has the molecular formula C15H14BrFN2O4S and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
PubChem CID110516421
Molecular FormulaC15H14BrFN2O4S
Molecular Weight417.26 g/mol
Exact Mass415.98
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C15H14BrFN2O4S/c1-22-14-8-10(7-13(16)15(14)23-2)9-18-19-24(20,21)12-5-3-11(17)4-6-12/h3-9,19H,1-2H3/b18-9+
InChIKeyVEJPATXRNAHKKQ-GIJQJNRQSA-N
XLogP2.92
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.92
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-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]methanamine
CID 110507338

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (CID 110516421) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is VEJPATXRNAHKKQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14BrFN2O4S/c1-22-14-8-10(7-13(16)15(14)23-2)9-18-19-24(20,21)12-5-3-11(17)4-6-12/h3-9,19H,1-2H3/b18-9+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 417.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 110516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).