(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

C32H33NO3S — CID 12851308

IUPAC(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H33NO3S/c1-26-17-19-31(20-18-26)37(34,35)36-25-27-21-23-33(24-22-27)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27H,21-25H2,1H3
InChIKeyNELOSKXWMATPIX-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.40
Rot. Bonds8

About (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 12851308) has the molecular formula C32H33NO3S and a molecular weight of 511.69 g/mol. Its IUPAC name is (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID12851308
Molecular FormulaC32H33NO3S
Molecular Weight511.69 g/mol
Exact Mass511.22
IUPAC Name(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H33NO3S/c1-26-17-19-31(20-18-26)37(34,35)36-25-27-21-23-33(24-22-27)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27H,21-25H2,1H3
InChIKeyNELOSKXWMATPIX-UHFFFAOYSA-N
XLogP6.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (CID 12851308) is (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is NELOSKXWMATPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3S/c1-26-17-19-31(20-18-26)37(34,35)36-25-27-21-23-33(24-22-27)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27H,21-25H2,1H3.
What are the key properties of (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
(1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 511.69 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tritylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12851308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).