[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate

C26H32N6O3S — CID 145113198

IUPAC[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate
SMILESCOc1cc(CN2CCN(c3ccc(/C(N)=N/NN)cc3)CC2)ccc1OS(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N6O3S/c1-19-3-10-23(11-4-19)36(33)35-24-12-5-20(17-25(24)34-2)18-31-13-15-32(16-14-31)22-8-6-21(7-9-22)26(27)29-30-28/h3-12,17,30H,13-16,18,28H2,1-2H3,(H2,27,29)
InChIKeyDFNXCFUACKZIGI-UHFFFAOYSA-N
MW508.65 g/mol
LogP2.51
Rot. Bonds9

About [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate

[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate (PubChem CID 145113198) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate
PubChem CID145113198
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate
SMILESCOc1cc(CN2CCN(c3ccc(/C(N)=N/NN)cc3)CC2)ccc1OS(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N6O3S/c1-19-3-10-23(11-4-19)36(33)35-24-12-5-20(17-25(24)34-2)18-31-13-15-32(16-14-31)22-8-6-21(7-9-22)26(27)29-30-28/h3-12,17,30H,13-16,18,28H2,1-2H3,(H2,27,29)
InChIKeyDFNXCFUACKZIGI-UHFFFAOYSA-N
XLogP2.51
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
CID 145113139
1-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2843183
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate?
The IUPAC name of [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate (CID 145113198) is [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate?
The canonical SMILES for [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate is COc1cc(CN2CCN(c3ccc(/C(N)=N/NN)cc3)CC2)ccc1OS(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate?
The InChIKey is DFNXCFUACKZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-19-3-10-23(11-4-19)36(33)35-24-12-5-20(17-25(24)34-2)18-31-13-15-32(16-14-31)22-8-6-21(7-9-22)26(27)29-30-28/h3-12,17,30H,13-16,18,28H2,1-2H3,(H2,27,29).
What are the key properties of [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate?
[4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate has a molecular weight of 508.65 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 145113198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).