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

C19H22FN3O6S — CID 110516374

IUPAC4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O6S/c1-3-4-5-10-29-19-17(23(24)25)11-14(12-18(19)28-2)13-21-22-30(26,27)16-8-6-15(20)7-9-16/h6-9,11-13,22H,3-5,10H2,1-2H3/b21-13+
InChIKeyRDJPPJACGXADGD-FYJGNVAPSA-N
MW439.47 g/mol
LogP3.62
Rot. Bonds11

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

4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110516374) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110516374
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC Name4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O6S/c1-3-4-5-10-29-19-17(23(24)25)11-14(12-18(19)28-2)13-21-22-30(26,27)16-8-6-15(20)7-9-16/h6-9,11-13,22H,3-5,10H2,1-2H3/b21-13+
InChIKeyRDJPPJACGXADGD-FYJGNVAPSA-N
XLogP3.62
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.62
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'}

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Related Compounds

N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide (CID 110516374) is 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide is CCCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is RDJPPJACGXADGD-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-3-4-5-10-29-19-17(23(24)25)11-14(12-18(19)28-2)13-21-22-30(26,27)16-8-6-15(20)7-9-16/h6-9,11-13,22H,3-5,10H2,1-2H3/b21-13+.
What are the key properties of 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide?
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 439.47 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).