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

C15H15BrN2O4S — CID 2643274

IUPAC4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C15H15BrN2O4S/c1-21-13-7-11(8-14(9-13)22-2)10-17-18-23(19,20)15-5-3-12(16)4-6-15/h3-10,18H,1-2H3
InChIKeyPPMRKQKNFYCVMF-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.78
Rot. Bonds6

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

4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 2643274) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID2643274
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC Name4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C15H15BrN2O4S/c1-21-13-7-11(8-14(9-13)22-2)10-17-18-23(19,20)15-5-3-12(16)4-6-15/h3-10,18H,1-2H3
InChIKeyPPMRKQKNFYCVMF-UHFFFAOYSA-N
XLogP2.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.78
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

4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516030
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516627
4-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 6907796
4-bromo-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 2590673
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
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 6901556
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
4-ethoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide (CID 2643274) is 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide is COc1cc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1.
What is the InChIKey of 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is PPMRKQKNFYCVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c1-21-13-7-11(8-14(9-13)22-2)10-17-18-23(19,20)15-5-3-12(16)4-6-15/h3-10,18H,1-2H3.
What are the key properties of 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 399.27 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).