4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid

C27H22N2O4S — CID 87904857

IUPAC4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1cc(S(=O)(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-27(17-20-9-3-1-4-10-20)29-28-19-22-13-7-8-14-24(22)26-18-23(34(31,32)33)15-16-25(26)21-11-5-2-6-12-21/h1-16,18-19H,17H2,(H,29,30)(H,31,32,33)/b28-19+
InChIKeyMDCJMEPHGNIJIK-TURZUDJPSA-N
MW470.55 g/mol
LogP4.96
Rot. Bonds7

About 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid

4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid (PubChem CID 87904857) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
PubChem CID87904857
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1cc(S(=O)(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-27(17-20-9-3-1-4-10-20)29-28-19-22-13-7-8-14-24(22)26-18-23(34(31,32)33)15-16-25(26)21-11-5-2-6-12-21/h1-16,18-19H,17H2,(H,29,30)(H,31,32,33)/b28-19+
InChIKeyMDCJMEPHGNIJIK-TURZUDJPSA-N
XLogP4.96
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
CID 87904856
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
CID 87904866
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-phenylacetamide
CID 5419138
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid?
The IUPAC name of 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid (CID 87904857) is 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid is O=C(Cc1ccccc1)N/N=C/c1ccccc1-c1cc(S(=O)(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid?
The InChIKey is MDCJMEPHGNIJIK-TURZUDJPSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-27(17-20-9-3-1-4-10-20)29-28-19-22-13-7-8-14-24(22)26-18-23(34(31,32)33)15-16-25(26)21-11-5-2-6-12-21/h1-16,18-19H,17H2,(H,29,30)(H,31,32,33)/b28-19+.
What are the key properties of 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid?
4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid has a molecular weight of 470.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 87904857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).