[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate

C27H31NO3S — CID 58282566

IUPAC[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31NO3S/c1-22-12-14-26(15-13-22)32(29,30)31-25-16-19-28(20-17-25)21-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25,27H,16-21H2,1H3
InChIKeyYWGABPXONBEQDO-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.39
Rot. Bonds8

About [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate

[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 58282566) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
PubChem CID58282566
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31NO3S/c1-22-12-14-26(15-13-22)32(29,30)31-25-16-19-28(20-17-25)21-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25,27H,16-21H2,1H3
InChIKeyYWGABPXONBEQDO-UHFFFAOYSA-N
XLogP5.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
cyclooctyl benzenesulfonate
CID 89439910
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate (CID 58282566) is [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is YWGABPXONBEQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-22-12-14-26(15-13-22)32(29,30)31-25-16-19-28(20-17-25)21-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25,27H,16-21H2,1H3.
What are the key properties of [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate?
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 449.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58282566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).