4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

C20H24FN3O6S — CID 110516373

IUPAC4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24FN3O6S/c1-3-4-5-6-11-30-20-18(24(25)26)12-15(13-19(20)29-2)14-22-23-31(27,28)17-9-7-16(21)8-10-17/h7-10,12-14,23H,3-6,11H2,1-2H3/b22-14+
InChIKeyRTPFJQXLNDUPQR-HYARGMPZSA-N
MW453.49 g/mol
LogP4.01
Rot. Bonds12

About 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 110516373) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID110516373
Molecular FormulaC20H24FN3O6S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24FN3O6S/c1-3-4-5-6-11-30-20-18(24(25)26)12-15(13-19(20)29-2)14-22-23-31(27,28)17-9-7-16(21)8-10-17/h7-10,12-14,23H,3-6,11H2,1-2H3/b22-14+
InChIKeyRTPFJQXLNDUPQR-HYARGMPZSA-N
XLogP4.01
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 110516373) is 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is CCCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is RTPFJQXLNDUPQR-HYARGMPZSA-N. The full InChI is InChI=1S/C20H24FN3O6S/c1-3-4-5-6-11-30-20-18(24(25)26)12-15(13-19(20)29-2)14-22-23-31(27,28)17-9-7-16(21)8-10-17/h7-10,12-14,23H,3-6,11H2,1-2H3/b22-14+.
What are the key properties of 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).