3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

C13H12N4O7S — CID 135614526

IUPAC3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-6,16,18-20H,(H2,14,23,24)/b15-6+
InChIKeySEGFKUBWJSDYPU-GIDUJCDVSA-N
MW368.33 g/mol
LogP0.81
Rot. Bonds5

About 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 135614526) has the molecular formula C13H12N4O7S and a molecular weight of 368.33 g/mol. Its IUPAC name is 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID135614526
Molecular FormulaC13H12N4O7S
Molecular Weight368.33 g/mol
Exact Mass368.04
IUPAC Name3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-6,16,18-20H,(H2,14,23,24)/b15-6+
InChIKeySEGFKUBWJSDYPU-GIDUJCDVSA-N
XLogP0.81
TPSA188.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 135614526) is 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is SEGFKUBWJSDYPU-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12N4O7S/c14-25(23,24)8-2-3-9(10(5-8)17(21)22)16-15-6-7-1-4-11(18)13(20)12(7)19/h1-6,16,18-20H,(H2,14,23,24)/b15-6+.
What are the key properties of 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 368.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 135614526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).