3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

C22H22N2O5S — CID 110517474

IUPAC3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-27-21-13-12-20(14-22(21)28-2)30(25,26)24-23-15-17-8-10-19(11-9-17)29-16-18-6-4-3-5-7-18/h3-15,24H,16H2,1-2H3/b23-15+
InChIKeyFDIOYFIWROPTNH-HZHRSRAPSA-N
MW426.49 g/mol
LogP3.60
Rot. Bonds9

About 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110517474) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110517474
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C22H22N2O5S/c1-27-21-13-12-20(14-22(21)28-2)30(25,26)24-23-15-17-8-10-19(11-9-17)29-16-18-6-4-3-5-7-18/h3-15,24H,16H2,1-2H3/b23-15+
InChIKeyFDIOYFIWROPTNH-HZHRSRAPSA-N
XLogP3.60
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]naphthalene-2-sulfonamide
CID 3813802
3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517554
N-[(E)-(4-ethylphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517514
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
3,4-dimethoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517450
5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515878
N-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1342169
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (CID 110517474) is 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is COc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is FDIOYFIWROPTNH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-27-21-13-12-20(14-22(21)28-2)30(25,26)24-23-15-17-8-10-19(11-9-17)29-16-18-6-4-3-5-7-18/h3-15,24H,16H2,1-2H3/b23-15+.
What are the key properties of 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110517474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).