4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

C14H12FN3O6S — CID 136873406

IUPAC4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C14H12FN3O6S/c1-24-13-7-11(18(20)21)6-9(14(13)19)8-16-17-25(22,23)12-4-2-10(15)3-5-12/h2-8,17,19H,1H3/b16-8+
InChIKeyPGINVZLBGNVMEC-LZYBPNLTSA-N
MW369.33 g/mol
LogP1.76
Rot. Bonds6

About 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 136873406) has the molecular formula C14H12FN3O6S and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID136873406
Molecular FormulaC14H12FN3O6S
Molecular Weight369.33 g/mol
Exact Mass369.04
IUPAC Name4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O
InChIInChI=1S/C14H12FN3O6S/c1-24-13-7-11(18(20)21)6-9(14(13)19)8-16-17-25(22,23)12-4-2-10(15)3-5-12/h2-8,17,19H,1H3/b16-8+
InChIKeyPGINVZLBGNVMEC-LZYBPNLTSA-N
XLogP1.76
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 136873406) is 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is COc1cc([N+](=O)[O-])cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)c1O.
What is the InChIKey of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is PGINVZLBGNVMEC-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12FN3O6S/c1-24-13-7-11(18(20)21)6-9(14(13)19)8-16-17-25(22,23)12-4-2-10(15)3-5-12/h2-8,17,19H,1H3/b16-8+.
What are the key properties of 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 369.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136873406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).