1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine

C28H37NO3S — CID 147213439

About 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine

1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine (PubChem CID 147213439) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine.

Molecular Properties

• Compound Name: 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
• PubChem CID: 147213439
• Molecular Formula: C28H37NO3S
• Molecular Weight: 467.68 g/mol
• Exact Mass: 467.25
• IUPAC Name: 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
• SMILES: CCCS(=O)(=O)CC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(CCC2CC2)CO3)C1
• InChI: InChI=1S/C28H37NO3S/c1-2-14-33(30,31)20-23-17-29(18-23)25-12-13-28-27(16-25)26(15-22-6-4-3-5-7-22)24(19-32-28)11-10-21-8-9-21/h3-7,12-13,16,21,23-24,26H,2,8-11,14-15,17-20H2,1H3
• InChIKey: CFQLKEIXEJHRSG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine?

The IUPAC name of 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine (CID 147213439) is 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine.

What is the SMILES notation for 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine?

The canonical SMILES for 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine is CCCS(=O)(=O)CC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(CCC2CC2)CO3)C1.

What is the InChIKey of 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine?

The InChIKey is CFQLKEIXEJHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-2-14-33(30,31)20-23-17-29(18-23)25-12-13-28-27(16-25)26(15-22-6-4-3-5-7-22)24(19-32-28)11-10-21-8-9-21/h3-7,12-13,16,21,23-24,26H,2,8-11,14-15,17-20H2,1H3.

What are the key properties of 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine?

1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine has a molecular weight of 467.68 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine is sourced from PubChem (CID 147213439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).