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

C14H9BrF3NO3S — CID 71552518

IUPAC(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9BrF3NO3S/c15-13-9(2-1-3-12(13)16)8-19-23(20,21)11-6-4-10(5-7-11)22-14(17)18/h1-8,14H/b19-8+
InChIKeyXMYCNNVMVOOKGW-UFWORHAWSA-N
MW408.20 g/mol
LogP4.00
Rot. Bonds5

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

(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide (PubChem CID 71552518) has the molecular formula C14H9BrF3NO3S and a molecular weight of 408.20 g/mol. Its IUPAC name is (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide
PubChem CID71552518
Molecular FormulaC14H9BrF3NO3S
Molecular Weight408.20 g/mol
Exact Mass406.94
IUPAC Name(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9BrF3NO3S/c15-13-9(2-1-3-12(13)16)8-19-23(20,21)11-6-4-10(5-7-11)22-14(17)18/h1-8,14H/b19-8+
InChIKeyXMYCNNVMVOOKGW-UFWORHAWSA-N
XLogP4.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide?
The IUPAC name of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide (CID 71552518) is (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide.
What is the SMILES notation for (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide?
The canonical SMILES for (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide is O=S(=O)(/N=C/c1cccc(F)c1Br)c1ccc(OC(F)F)cc1.
What is the InChIKey of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide?
The InChIKey is XMYCNNVMVOOKGW-UFWORHAWSA-N. The full InChI is InChI=1S/C14H9BrF3NO3S/c15-13-9(2-1-3-12(13)16)8-19-23(20,21)11-6-4-10(5-7-11)22-14(17)18/h1-8,14H/b19-8+.
What are the key properties of (NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide?
(NE)-N-[(2-bromo-3-fluorophenyl)methylidene]-4-(difluoromethoxy)benzenesulfonamide has a molecular weight of 408.20 g/mol, XLogP of 4.00, 5 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-(difluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71552518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).