Alkofanone

C₂₁H₁₉NO₃S — CID 24145

About Alkofanone

Alkofanone (PubChem CID 24145) has the molecular formula C₂₁H₁₉NO₃S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one.

Molecular Properties

• Compound Name: Alkofanone
• PubChem CID: 24145
• Molecular Formula: C₂₁H₁₉NO₃S
• Molecular Weight: 365.45 g/mol
• Exact Mass: 365.11
• IUPAC Name: 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
• SMILES: Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H19NO3S/c22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-14,21H,15,22H2
• InChIKey: VWEMSUCCUQSLME-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.45
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Alkofanone?

The IUPAC name of Alkofanone (CID 24145) is 3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one.

What is the SMILES notation for Alkofanone?

The canonical SMILES for Alkofanone is Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of Alkofanone?

The InChIKey is VWEMSUCCUQSLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c22-18-11-13-19(14-12-18)26(24,25)21(17-9-5-2-6-10-17)15-20(23)16-7-3-1-4-8-16/h1-14,21H,15,22H2.

What are the key properties of Alkofanone?

Alkofanone has a molecular weight of 365.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Alkofanone is sourced from PubChem (CID 24145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24145 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 121 — approved-drug record (CC BY-SA 4.0)

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