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

C15H14BrN3O6S — CID 110517357

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC
InChIInChI=1S/C15H14BrN3O6S/c1-24-14-7-10(6-13(16)15(14)25-2)9-17-18-26(22,23)12-5-3-4-11(8-12)19(20)21/h3-9,18H,1-2H3/b17-9+
InChIKeyXQDAOKAAEAIKCT-RQZCQDPDSA-N
MW444.26 g/mol
LogP2.69
Rot. Bonds7

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

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517357) has the molecular formula C15H14BrN3O6S and a molecular weight of 444.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517357
Molecular FormulaC15H14BrN3O6S
Molecular Weight444.26 g/mol
Exact Mass442.98
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC
InChIInChI=1S/C15H14BrN3O6S/c1-24-14-7-10(6-13(16)15(14)25-2)9-17-18-26(22,23)12-5-3-4-11(8-12)19(20)21/h3-9,18H,1-2H3/b17-9+
InChIKeyXQDAOKAAEAIKCT-RQZCQDPDSA-N
XLogP2.69
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 124605350
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517357) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is XQDAOKAAEAIKCT-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H14BrN3O6S/c1-24-14-7-10(6-13(16)15(14)25-2)9-17-18-26(22,23)12-5-3-4-11(8-12)19(20)21/h3-9,18H,1-2H3/b17-9+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 444.26 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).