(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide

C14H8BrF4NO3S — CID 71552519

IUPAC(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8BrF4NO3S/c15-13-9(2-1-3-12(13)16)8-20-24(21,22)11-6-4-10(5-7-11)23-14(17,18)19/h1-8H/b20-8+
InChIKeyJKMVMSIFBYIESB-DNTJNYDQSA-N
MW426.19 g/mol
LogP4.29
Rot. Bonds4

About (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide

(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71552519) has the molecular formula C14H8BrF4NO3S and a molecular weight of 426.19 g/mol. Its IUPAC name is (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71552519
Molecular FormulaC14H8BrF4NO3S
Molecular Weight426.19 g/mol
Exact Mass424.93
IUPAC Name(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8BrF4NO3S/c15-13-9(2-1-3-12(13)16)8-20-24(21,22)11-6-4-10(5-7-11)23-14(17,18)19/h1-8H/b20-8+
InChIKeyJKMVMSIFBYIESB-DNTJNYDQSA-N
XLogP4.29
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide
CID 71552518
N-[(2,3-difluorophenyl)methylidene]-4-methylbenzenesulfonamide
CID 71417577
N-(4-bromo-2,6-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 21065087
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
4-bromo-N-[(4-methoxyphenyl)methylidene]benzenesulfonamide
CID 59234789
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
2-fluoro-N'-[4-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 8523928
(NE)-N-benzylidene-4-(trifluoromethyl)benzenesulfonamide
CID 23240617
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide (CID 71552519) is (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JKMVMSIFBYIESB-DNTJNYDQSA-N. The full InChI is InChI=1S/C14H8BrF4NO3S/c15-13-9(2-1-3-12(13)16)8-20-24(21,22)11-6-4-10(5-7-11)23-14(17,18)19/h1-8H/b20-8+.
What are the key properties of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide?
(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 426.19 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71552519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).