N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

C21H19N3O6S — CID 110509605

IUPACN-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-29-20-13-17(14-22-23-31(27,28)18-10-6-3-7-11-18)12-19(24(25)26)21(20)30-15-16-8-4-2-5-9-16/h2-14,23H,15H2,1H3/b22-14+
InChIKeyQEMZGDWMQVOEFV-HYARGMPZSA-N
MW441.47 g/mol
LogP3.49
Rot. Bonds9

About N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110509605) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110509605
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-29-20-13-17(14-22-23-31(27,28)18-10-6-3-7-11-18)12-19(24(25)26)21(20)30-15-16-8-4-2-5-9-16/h2-14,23H,15H2,1H3/b22-14+
InChIKeyQEMZGDWMQVOEFV-HYARGMPZSA-N
XLogP3.49
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.49
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)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 110530252
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (CID 110509605) is N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is QEMZGDWMQVOEFV-HYARGMPZSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-29-20-13-17(14-22-23-31(27,28)18-10-6-3-7-11-18)12-19(24(25)26)21(20)30-15-16-8-4-2-5-9-16/h2-14,23H,15H2,1H3/b22-14+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110509605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).