4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide

C14H11BrF2N2O3S — CID 6901556

IUPAC4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N2O3S/c15-11-3-7-13(8-4-11)23(20,21)19-18-9-10-1-5-12(6-2-10)22-14(16)17/h1-9,14,19H/b18-9+
InChIKeyPCPQHYCMVHLPSA-GIJQJNRQSA-N
MW405.22 g/mol
LogP3.36
Rot. Bonds6

About 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 6901556) has the molecular formula C14H11BrF2N2O3S and a molecular weight of 405.22 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID6901556
Molecular FormulaC14H11BrF2N2O3S
Molecular Weight405.22 g/mol
Exact Mass403.96
IUPAC Name4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF2N2O3S/c15-11-3-7-13(8-4-11)23(20,21)19-18-9-10-1-5-12(6-2-10)22-14(16)17/h1-9,14,19H/b18-9+
InChIKeyPCPQHYCMVHLPSA-GIJQJNRQSA-N
XLogP3.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.36
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-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 6907796
4-bromo-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 2590673
4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide
CID 3885165
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643274
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide (CID 6901556) is 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is PCPQHYCMVHLPSA-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H11BrF2N2O3S/c15-11-3-7-13(8-4-11)23(20,21)19-18-9-10-1-5-12(6-2-10)22-14(16)17/h1-9,14,19H/b18-9+.
What are the key properties of 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 405.22 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6901556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).