1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone

C31H30N2O5S — CID 158915833

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone (PubChem CID 158915833) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone
• PubChem CID: 158915833
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)(=O)CCCCn3ccnc3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C31H30N2O5S/c34-30(31(12-13-31)26-8-11-28-29(20-26)38-22-37-28)19-23-4-3-5-25(18-23)24-6-9-27(10-7-24)39(35,36)17-2-1-15-33-16-14-32-21-33/h3-11,14,16,18,20-21H,1-2,12-13,15,17,19,22H2
• InChIKey: JHFHHJOVTWYZSJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone (CID 158915833) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone is O=C(Cc1cccc(-c2ccc(S(=O)(=O)CCCCn3ccnc3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone?

The InChIKey is JHFHHJOVTWYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c34-30(31(12-13-31)26-8-11-28-29(20-26)38-22-37-28)19-23-4-3-5-25(18-23)24-6-9-27(10-7-24)39(35,36)17-2-1-15-33-16-14-32-21-33/h3-11,14,16,18,20-21H,1-2,12-13,15,17,19,22H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone has a molecular weight of 542.66 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(4-imidazol-1-ylbutylsulfonyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 158915833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).