4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C13H12N4O5S — CID 135580257

IUPAC4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c14-23(21,22)11-5-6-12(13(7-11)17(19)20)16-15-8-9-1-3-10(18)4-2-9/h1-8,16,18H,(H2,14,21,22)/b15-8+
InChIKeyKTOZXNRZMOVSPW-OVCLIPMQSA-N
MW336.33 g/mol
LogP1.39
Rot. Bonds5

About 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135580257) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135580257
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5S/c14-23(21,22)11-5-6-12(13(7-11)17(19)20)16-15-8-9-1-3-10(18)4-2-9/h1-8,16,18H,(H2,14,21,22)/b15-8+
InChIKeyKTOZXNRZMOVSPW-OVCLIPMQSA-N
XLogP1.39
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135580257) is 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is KTOZXNRZMOVSPW-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12N4O5S/c14-23(21,22)11-5-6-12(13(7-11)17(19)20)16-15-8-9-1-3-10(18)4-2-9/h1-8,16,18H,(H2,14,21,22)/b15-8+.
What are the key properties of 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 336.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135580257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).