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

C20H26N2O5S — CID 110517554

IUPAC3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-5-6-13-27-17-9-7-16(8-10-17)15-21-22-28(23,24)18-11-12-19(25-2)20(14-18)26-3/h7-12,14-15,22H,4-6,13H2,1-3H3/b21-15+
InChIKeyMXLQXQLOCBRJAA-RCCKNPSSSA-N
MW406.50 g/mol
LogP3.59
Rot. Bonds11

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

3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110517554) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110517554
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-5-6-13-27-17-9-7-16(8-10-17)15-21-22-28(23,24)18-11-12-19(25-2)20(14-18)26-3/h7-12,14-15,22H,4-6,13H2,1-3H3/b21-15+
InChIKeyMXLQXQLOCBRJAA-RCCKNPSSSA-N
XLogP3.59
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-butoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517121
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517474
N-[(E)-(4-ethylphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517514
4-chloro-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516295
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
3,4-dimethoxy-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110517456
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517629
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509660
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide (CID 110517554) is 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide is CCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is MXLQXQLOCBRJAA-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-5-6-13-27-17-9-7-16(8-10-17)15-21-22-28(23,24)18-11-12-19(25-2)20(14-18)26-3/h7-12,14-15,22H,4-6,13H2,1-3H3/b21-15+.
What are the key properties of 3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 3.59, 11 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-pentoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110517554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).