[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate

C31H32N2O5S — CID 145113228

IUPAC[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
SMILESCOc1ccc(CN2CCN(c3ccc(OS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C31H32N2O5S/c1-36-30-17-8-24(22-31(30)37-2)23-32-18-20-33(21-19-32)27-11-13-28(14-12-27)38-39(34,35)29-15-9-26(10-16-29)25-6-4-3-5-7-25/h3-17,22H,18-21,23H2,1-2H3
InChIKeyYQUWGKLFGUVCPY-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.46
Rot. Bonds9

About [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate

[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate (PubChem CID 145113228) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
PubChem CID145113228
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
SMILESCOc1ccc(CN2CCN(c3ccc(OS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1OC
InChIInChI=1S/C31H32N2O5S/c1-36-30-17-8-24(22-31(30)37-2)23-32-18-20-33(21-19-32)27-11-13-28(14-12-27)38-39(34,35)29-15-9-26(10-16-29)25-6-4-3-5-7-25/h3-17,22H,18-21,23H2,1-2H3
InChIKeyYQUWGKLFGUVCPY-UHFFFAOYSA-N
XLogP5.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate with MolForge

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Related Compounds

[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 145113225
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
CID 145113139
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate?
The IUPAC name of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate (CID 145113228) is [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate.
What is the SMILES notation for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate?
The canonical SMILES for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate is COc1ccc(CN2CCN(c3ccc(OS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)CC2)cc1OC.
What is the InChIKey of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate?
The InChIKey is YQUWGKLFGUVCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-36-30-17-8-24(22-31(30)37-2)23-32-18-20-33(21-19-32)27-11-13-28(14-12-27)38-39(34,35)29-15-9-26(10-16-29)25-6-4-3-5-7-25/h3-17,22H,18-21,23H2,1-2H3.
What are the key properties of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate?
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate has a molecular weight of 544.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate is sourced from PubChem (CID 145113228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).