N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C13H11N3O5S — CID 3881304

IUPACN-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NN=Cc2ccc(O)cc2)c1
InChIInChI=1S/C13H11N3O5S/c17-12-6-4-10(5-7-12)9-14-15-22(20,21)13-3-1-2-11(8-13)16(18)19/h1-9,15,17H
InChIKeyVEZQDTVEYMLZAJ-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.61
Rot. Bonds5

About N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 3881304) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID3881304
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC NameN-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NN=Cc2ccc(O)cc2)c1
InChIInChI=1S/C13H11N3O5S/c17-12-6-4-10(5-7-12)9-14-15-22(20,21)13-3-1-2-11(8-13)16(18)19/h1-9,15,17H
InChIKeyVEZQDTVEYMLZAJ-UHFFFAOYSA-N
XLogP1.61
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135641596
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(Z)-(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136790506
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-3-nitrobenzenesulfonamide
CID 24989954
4-chloro-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136661321
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 3881304) is N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NN=Cc2ccc(O)cc2)c1.
What is the InChIKey of N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is VEZQDTVEYMLZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c17-12-6-4-10(5-7-12)9-14-15-22(20,21)13-3-1-2-11(8-13)16(18)19/h1-9,15,17H.
What are the key properties of N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 321.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3881304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).