N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

C13H11N3O6S — CID 136786960

IUPACN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)c(O)cc1O
InChIInChI=1S/C13H11N3O6S/c17-12-7-13(18)11(16(19)20)6-9(12)8-14-15-23(21,22)10-4-2-1-3-5-10/h1-8,15,17-18H/b14-8+
InChIKeyGDFAUGAFPWGRNU-RIYZIHGNSA-N
MW337.31 g/mol
LogP1.32
Rot. Bonds5

About N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 136786960) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID136786960
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC NameN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)c(O)cc1O
InChIInChI=1S/C13H11N3O6S/c17-12-7-13(18)11(16(19)20)6-9(12)8-14-15-23(21,22)10-4-2-1-3-5-10/h1-8,15,17-18H/b14-8+
InChIKeyGDFAUGAFPWGRNU-RIYZIHGNSA-N
XLogP1.32
TPSA142.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 136873444
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 139074353
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600
N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135958010
4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135783691
4-fluoro-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455609
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135747210
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
N-[(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
CID 5063420
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 6895990

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 136786960) is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)c(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is GDFAUGAFPWGRNU-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O6S/c17-12-7-13(18)11(16(19)20)6-9(12)8-14-15-23(21,22)10-4-2-1-3-5-10/h1-8,15,17-18H/b14-8+.
What are the key properties of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 337.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136786960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).