N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C22H18BrCl2N3O6S — CID 126343076

IUPACN-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2N3O6S/c1-13-3-6-17(10-20(13)28(29)30)35(31,32)27-26-11-14-7-18(23)22(21(8-14)33-2)34-12-15-4-5-16(24)9-19(15)25/h3-11,27H,12H2,1-2H3/b26-11-
InChIKeyRAUMPDNTMKSCAH-RAWMCFOBSA-N
MW603.28 g/mol
LogP5.87
Rot. Bonds9

About N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 126343076) has the molecular formula C22H18BrCl2N3O6S and a molecular weight of 603.28 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID126343076
Molecular FormulaC22H18BrCl2N3O6S
Molecular Weight603.28 g/mol
Exact Mass600.95
IUPAC NameN-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl2N3O6S/c1-13-3-6-17(10-20(13)28(29)30)35(31,32)27-26-11-14-7-18(23)22(21(8-14)33-2)34-12-15-4-5-16(24)9-19(15)25/h3-11,27H,12H2,1-2H3/b26-11-
InChIKeyRAUMPDNTMKSCAH-RAWMCFOBSA-N
XLogP5.87
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.28
LogP ≤ 55.87
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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944656
N'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4090706
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 124596870
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126101173
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 4280994
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 126064022
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 126343076) is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is COc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RAUMPDNTMKSCAH-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H18BrCl2N3O6S/c1-13-3-6-17(10-20(13)28(29)30)35(31,32)27-26-11-14-7-18(23)22(21(8-14)33-2)34-12-15-4-5-16(24)9-19(15)25/h3-11,27H,12H2,1-2H3/b26-11-.
What are the key properties of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 603.28 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 126343076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).