4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine

C19H22INO2S — CID 71699218

IUPAC4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine
SMILESO=S(=O)(Cc1cccc(I)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22INO2S/c20-19-8-4-7-18(14-19)15-24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyZHAFILXCNOYRFH-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.08
Rot. Bonds5

About 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine

4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine (PubChem CID 71699218) has the molecular formula C19H22INO2S and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine
PubChem CID71699218
Molecular FormulaC19H22INO2S
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC Name4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine
SMILESO=S(=O)(Cc1cccc(I)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22INO2S/c20-19-8-4-7-18(14-19)15-24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyZHAFILXCNOYRFH-UHFFFAOYSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine?
The IUPAC name of 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine (CID 71699218) is 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine is O=S(=O)(Cc1cccc(I)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine?
The InChIKey is ZHAFILXCNOYRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO2S/c20-19-8-4-7-18(14-19)15-24(22,23)21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2.
What are the key properties of 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine?
4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine has a molecular weight of 455.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(3-iodophenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 71699218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).