[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate

C27H31NO3S — CID 18665739

IUPAC[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN(CC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C27H31NO3S/c1-22-14-16-26(17-15-22)32(29,30)31-21-23-9-8-18-28(19-23)20-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,27H,8-9,18-21H2,1H3/t23-/m0/s1
InChIKeyMTQKYVUDUJRSLH-QHCPKHFHSA-N
MW449.62 g/mol
LogP5.24
Rot. Bonds8

About [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate

[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 18665739) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID18665739
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN(CC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C27H31NO3S/c1-22-14-16-26(17-15-22)32(29,30)31-21-23-9-8-18-28(19-23)20-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,27H,8-9,18-21H2,1H3/t23-/m0/s1
InChIKeyMTQKYVUDUJRSLH-QHCPKHFHSA-N
XLogP5.24
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 ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate (CID 18665739) is [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(CC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MTQKYVUDUJRSLH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-22-14-16-26(17-15-22)32(29,30)31-21-23-9-8-18-28(19-23)20-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-7,10-17,23,27H,8-9,18-21H2,1H3/t23-/m0/s1.
What are the key properties of [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate?
[(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 449.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,2-diphenylethyl)piperidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18665739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).