3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate

C34H37NO3S — CID 12851309

IUPAC3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37NO3S/c1-28-19-21-33(22-20-28)39(36,37)38-27-11-12-29-23-25-35(26-24-29)34(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-22,29H,11-12,23-27H2,1H3
InChIKeySIRMTSNEVRNPPC-UHFFFAOYSA-N
MW539.74 g/mol
LogP7.18
Rot. Bonds10

About 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate

3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate (PubChem CID 12851309) has the molecular formula C34H37NO3S and a molecular weight of 539.74 g/mol. Its IUPAC name is 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate
PubChem CID12851309
Molecular FormulaC34H37NO3S
Molecular Weight539.74 g/mol
Exact Mass539.25
IUPAC Name3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37NO3S/c1-28-19-21-33(22-20-28)39(36,37)38-27-11-12-29-23-25-35(26-24-29)34(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-22,29H,11-12,23-27H2,1H3
InChIKeySIRMTSNEVRNPPC-UHFFFAOYSA-N
XLogP7.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate (CID 12851309) is 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is SIRMTSNEVRNPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3S/c1-28-19-21-33(22-20-28)39(36,37)38-27-11-12-29-23-25-35(26-24-29)34(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-22,29H,11-12,23-27H2,1H3.
What are the key properties of 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate?
3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 539.74 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tritylpiperidin-4-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).