N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide

C16H16FN3O6S — CID 110516378

IUPACN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O6S/c1-3-26-16-14(20(21)22)8-11(9-15(16)25-2)10-18-19-27(23,24)13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3/b18-10+
InChIKeyKFSGWAGBQJDRLW-VCHYOVAHSA-N
MW397.38 g/mol
LogP2.45
Rot. Bonds8

About N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide

N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 110516378) has the molecular formula C16H16FN3O6S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
PubChem CID110516378
Molecular FormulaC16H16FN3O6S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC NameN-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O6S/c1-3-26-16-14(20(21)22)8-11(9-15(16)25-2)10-18-19-27(23,24)13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3/b18-10+
InChIKeyKFSGWAGBQJDRLW-VCHYOVAHSA-N
XLogP2.45
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.45
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

4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517091
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide (CID 110516378) is N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide is CCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is KFSGWAGBQJDRLW-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16FN3O6S/c1-3-26-16-14(20(21)22)8-11(9-15(16)25-2)10-18-19-27(23,24)13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3/b18-10+.
What are the key properties of N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide?
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 397.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 110516378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).