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

C28H37NO3S — CID 147213439

IUPAC1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
SMILESCCCS(=O)(=O)CC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(CCC2CC2)CO3)C1
InChIInChI=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
InChIKeyCFQLKEIXEJHRSG-UHFFFAOYSA-N
MW467.68 g/mol
LogP5.47
Rot. Bonds10

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 Name1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
PubChem CID147213439
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
SMILESCCCS(=O)(=O)CC1CN(c2ccc3c(c2)C(Cc2ccccc2)C(CCC2CC2)CO3)C1
InChIInChI=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
InChIKeyCFQLKEIXEJHRSG-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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