3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate

C26H32N2O3S — CID 175101596

IUPAC3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2=CCC(c3ccccc3)(N3CCNCC3)C=C2)cc1
InChIInChI=1S/C26H32N2O3S/c1-22-9-11-25(12-10-22)32(29,30)31-21-5-6-23-13-15-26(16-14-23,24-7-3-2-4-8-24)28-19-17-27-18-20-28/h2-4,7-15,27H,5-6,16-21H2,1H3
InChIKeyUWNGYJNVXLCMIN-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.17
Rot. Bonds8

About 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate

3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate (PubChem CID 175101596) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate
PubChem CID175101596
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2=CCC(c3ccccc3)(N3CCNCC3)C=C2)cc1
InChIInChI=1S/C26H32N2O3S/c1-22-9-11-25(12-10-22)32(29,30)31-21-5-6-23-13-15-26(16-14-23,24-7-3-2-4-8-24)28-19-17-27-18-20-28/h2-4,7-15,27H,5-6,16-21H2,1H3
InChIKeyUWNGYJNVXLCMIN-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
CID 157272887
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
CID 102332319
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate (CID 175101596) is 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2=CCC(c3ccccc3)(N3CCNCC3)C=C2)cc1.
What is the InChIKey of 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is UWNGYJNVXLCMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-22-9-11-25(12-10-22)32(29,30)31-21-5-6-23-13-15-26(16-14-23,24-7-3-2-4-8-24)28-19-17-27-18-20-28/h2-4,7-15,27H,5-6,16-21H2,1H3.
What are the key properties of 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate?
3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 452.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-4-piperazin-1-ylcyclohexa-1,5-dien-1-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175101596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).