phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate

C25H23F3N2O7S — CID 90984017

IUPACphenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
SMILESCOc1cc(CC(=O)NN=Cc2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H23F3N2O7S/c1-34-20-11-16(12-21(35-2)24(20)36-3)13-23(31)30-29-15-17-14-18(25(26,27)28)9-10-22(17)38(32,33)37-19-7-5-4-6-8-19/h4-12,14-15H,13H2,1-3H3,(H,30,31)
InChIKeyXSVQRYURSQLODB-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.19
Rot. Bonds10

About phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate

phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate (PubChem CID 90984017) has the molecular formula C25H23F3N2O7S and a molecular weight of 552.53 g/mol. Its IUPAC name is phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
PubChem CID90984017
Molecular FormulaC25H23F3N2O7S
Molecular Weight552.53 g/mol
Exact Mass552.12
IUPAC Namephenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
SMILESCOc1cc(CC(=O)NN=Cc2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H23F3N2O7S/c1-34-20-11-16(12-21(35-2)24(20)36-3)13-23(31)30-29-15-17-14-18(25(26,27)28)9-10-22(17)38(32,33)37-19-7-5-4-6-8-19/h4-12,14-15H,13H2,1-3H3,(H,30,31)
InChIKeyXSVQRYURSQLODB-UHFFFAOYSA-N
XLogP4.19
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]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-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983423
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
phenyl 2-[(E)-[[2-(2,3,6-trichlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983455
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
N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 136644816
N-[(Z)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136801961
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3788045
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
2-(4-methoxyphenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6258756

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The IUPAC name of phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate (CID 90984017) is phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate.
What is the SMILES notation for phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The canonical SMILES for phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate is COc1cc(CC(=O)NN=Cc2cc(C(F)(F)F)ccc2S(=O)(=O)Oc2ccccc2)cc(OC)c1OC.
What is the InChIKey of phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The InChIKey is XSVQRYURSQLODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O7S/c1-34-20-11-16(12-21(35-2)24(20)36-3)13-23(31)30-29-15-17-14-18(25(26,27)28)9-10-22(17)38(32,33)37-19-7-5-4-6-8-19/h4-12,14-15H,13H2,1-3H3,(H,30,31).
What are the key properties of phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate has a molecular weight of 552.53 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate is sourced from PubChem (CID 90984017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).