phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

C22H16ClF3N2O4S — CID 91478905

IUPACphenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C22H16ClF3N2O4S/c23-18-6-4-5-15(11-18)12-21(29)28-27-14-16-13-17(22(24,25)26)9-10-20(16)33(30,31)32-19-7-2-1-3-8-19/h1-11,13-14H,12H2,(H,28,29)
InChIKeyHILYPMCJNOKUCW-UHFFFAOYSA-N
MW496.89 g/mol
LogP4.82
Rot. Bonds7

About phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate

phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (PubChem CID 91478905) has the molecular formula C22H16ClF3N2O4S and a molecular weight of 496.89 g/mol. Its IUPAC name is phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namephenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
PubChem CID91478905
Molecular FormulaC22H16ClF3N2O4S
Molecular Weight496.89 g/mol
Exact Mass496.05
IUPAC Namephenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1cccc(Cl)c1)NN=Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C22H16ClF3N2O4S/c23-18-6-4-5-15(11-18)12-21(29)28-27-14-16-13-17(22(24,25)26)9-10-20(16)33(30,31)32-19-7-2-1-3-8-19/h1-11,13-14H,12H2,(H,28,29)
InChIKeyHILYPMCJNOKUCW-UHFFFAOYSA-N
XLogP4.82
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

Analyze phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983455
phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90984017
phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983423
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 136644816
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 135592720

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate (CID 91478905) is phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is O=C(Cc1cccc(Cl)c1)NN=Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is HILYPMCJNOKUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4S/c23-18-6-4-5-15(11-18)12-21(29)28-27-14-16-13-17(22(24,25)26)9-10-20(16)33(30,31)32-19-7-2-1-3-8-19/h1-11,13-14H,12H2,(H,28,29).
What are the key properties of phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate?
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 496.89 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 91478905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).