N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide

C20H16FN3O5S — CID 17338070

IUPACN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H16FN3O5S/c21-17-5-1-16(2-6-17)14-29-19-9-3-15(4-10-19)13-22-23-30(27,28)20-11-7-18(8-12-20)24(25)26/h1-13,23H,14H2/b22-13+
InChIKeyYBVGUUCQFWNNDT-LPYMAVHISA-N
MW429.43 g/mol
LogP3.63
Rot. Bonds8

About N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide

N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 17338070) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide
PubChem CID17338070
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC NameN-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H16FN3O5S/c21-17-5-1-16(2-6-17)14-29-19-9-3-15(4-10-19)13-22-23-30(27,28)20-11-7-18(8-12-20)24(25)26/h1-13,23H,14H2/b22-13+
InChIKeyYBVGUUCQFWNNDT-LPYMAVHISA-N
XLogP3.63
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 2279269
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-(4-fluorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3635114
2-[4-[(Z)-[(4-fluorophenyl)sulfonylhydrazinylidene]methyl]phenoxy]acetamide
CID 6064390
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 27525501
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide (CID 17338070) is N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is YBVGUUCQFWNNDT-LPYMAVHISA-N. The full InChI is InChI=1S/C20H16FN3O5S/c21-17-5-1-16(2-6-17)14-29-19-9-3-15(4-10-19)13-22-23-30(27,28)20-11-7-18(8-12-20)24(25)26/h1-13,23H,14H2/b22-13+.
What are the key properties of N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide has a molecular weight of 429.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 17338070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).