4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide

C15H13BrF2N2O3S — CID 3885165

IUPAC4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrF2N2O3S/c1-10(11-2-6-13(7-3-11)23-15(17)18)19-20-24(21,22)14-8-4-12(16)5-9-14/h2-9,15,20H,1H3
InChIKeyIKLILAYFVAFFGI-UHFFFAOYSA-N
MW419.25 g/mol
LogP3.75
Rot. Bonds6

About 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide

4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide (PubChem CID 3885165) has the molecular formula C15H13BrF2N2O3S and a molecular weight of 419.25 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide
PubChem CID3885165
Molecular FormulaC15H13BrF2N2O3S
Molecular Weight419.25 g/mol
Exact Mass417.98
IUPAC Name4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrF2N2O3S/c1-10(11-2-6-13(7-3-11)23-15(17)18)19-20-24(21,22)14-8-4-12(16)5-9-14/h2-9,15,20H,1H3
InChIKeyIKLILAYFVAFFGI-UHFFFAOYSA-N
XLogP3.75
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]benzenesulfonamide
CID 9120982
N-[1-(4-bromophenyl)ethylideneamino]benzenesulfonamide
CID 5000888
4-bromo-N-[1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzenesulfonamide
CID 3925592
4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 6901556
4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide
CID 6052627
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
4-bromo-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]benzenesulfonamide
CID 9120988
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
4-bromo-N-[(Z)-1-(2,4-dimethylphenyl)ethylideneamino]benzenesulfonamide
CID 6009587
4-ethoxy-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]benzenesulfonamide
CID 9078161
4-bromo-N-[1-(2-chlorophenyl)ethylideneamino]benzenesulfonamide
CID 3580337
N-[4-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 3410410

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide (CID 3885165) is 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide is CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide?
The InChIKey is IKLILAYFVAFFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O3S/c1-10(11-2-6-13(7-3-11)23-15(17)18)19-20-24(21,22)14-8-4-12(16)5-9-14/h2-9,15,20H,1H3.
What are the key properties of 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide?
4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide has a molecular weight of 419.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 3885165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).