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

C13H11N3O5S — CID 135519895

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(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/b14-9+
InChIKeyVEZQDTVEYMLZAJ-NTEUORMPSA-N
MW321.31 g/mol
LogP1.61
Rot. Bonds5

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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 135519895) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID135519895
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(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/b14-9+
InChIKeyVEZQDTVEYMLZAJ-NTEUORMPSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 135519895) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)c1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is VEZQDTVEYMLZAJ-NTEUORMPSA-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/b14-9+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(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-[(E)-(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135519895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).