[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate

C21H19N3O7S2 — CID 6872734

IUPAC[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H19N3O7S2/c1-15-3-10-19(11-4-15)32(27,28)23-22-14-17-6-8-18(9-7-17)31-33(29,30)20-12-5-16(2)21(13-20)24(25)26/h3-14,23H,1-2H3/b22-14+
InChIKeyFDSVZRYZFRNRCH-HYARGMPZSA-N
MW489.53 g/mol
LogP3.29
Rot. Bonds8

About [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate

[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 6872734) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
PubChem CID6872734
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H19N3O7S2/c1-15-3-10-19(11-4-15)32(27,28)23-22-14-17-6-8-18(9-7-17)31-33(29,30)20-12-5-16(2)21(13-20)24(25)26/h3-14,23H,1-2H3/b22-14+
InChIKeyFDSVZRYZFRNRCH-HYARGMPZSA-N
XLogP3.29
TPSA145.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 6872734) is [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is FDSVZRYZFRNRCH-HYARGMPZSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-15-3-10-19(11-4-15)32(27,28)23-22-14-17-6-8-18(9-7-17)31-33(29,30)20-12-5-16(2)21(13-20)24(25)26/h3-14,23H,1-2H3/b22-14+.
What are the key properties of [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?
[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 489.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 6872734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).