3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide

C13H12ClN3O5S — CID 135800995

IUPAC3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide
SMILESO=S(=O)(N/N=C/c1cccc([NH+]([O-])O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16-19H/b15-8+
InChIKeyGFBCODMYUQAZOH-OVCLIPMQSA-N
MW357.78 g/mol
LogP0.76
Rot. Bonds5

About 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide

3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide (PubChem CID 135800995) has the molecular formula C13H12ClN3O5S and a molecular weight of 357.78 g/mol. Its IUPAC name is 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide
PubChem CID135800995
Molecular FormulaC13H12ClN3O5S
Molecular Weight357.78 g/mol
Exact Mass357.02
IUPAC Name3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide
SMILESO=S(=O)(N/N=C/c1cccc([NH+]([O-])O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16-19H/b15-8+
InChIKeyGFBCODMYUQAZOH-OVCLIPMQSA-N
XLogP0.76
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzenesulfonamide
CID 135647860
4-chloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzenesulfonamide
CID 136697043
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
N-[4-[[(Z)-(2,3-dihydroxyphenyl)methylideneamino]sulfamoyl]phenyl]acetamide
CID 135958055
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 135519253
4-chloro-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 1349846
4-chloro-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136661321
N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
4-chloro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 5233908
N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 91972454
4-chloro-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516226
4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135958045

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide?
The IUPAC name of 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide (CID 135800995) is 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide?
The canonical SMILES for 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide is O=S(=O)(N/N=C/c1cccc([NH+]([O-])O)c1O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide?
The InChIKey is GFBCODMYUQAZOH-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12ClN3O5S/c14-10-4-6-11(7-5-10)23(21,22)16-15-8-9-2-1-3-12(13(9)18)17(19)20/h1-8,16-19H/b15-8+.
What are the key properties of 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide?
3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide has a molecular weight of 357.78 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-N,2-dihydroxybenzeneamine oxide is sourced from PubChem (CID 135800995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).