1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone

C27H25FO5S — CID 146789898

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone (PubChem CID 146789898) has the molecular formula C27H25FO5S and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone
• PubChem CID: 146789898
• Molecular Formula: C27H25FO5S
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.14
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone
• SMILES: CCS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1
• InChI: InChI=1S/C27H25FO5S/c1-3-34(30,31)21-7-4-18(5-8-21)22-13-19(23(28)12-17(22)2)14-26(29)27(10-11-27)20-6-9-24-25(15-20)33-16-32-24/h4-9,12-13,15H,3,10-11,14,16H2,1-2H3
• InChIKey: RVPPDVDQUSETSD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone (CID 146789898) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone is CCS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone?

The InChIKey is RVPPDVDQUSETSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO5S/c1-3-34(30,31)21-7-4-18(5-8-21)22-13-19(23(28)12-17(22)2)14-26(29)27(10-11-27)20-6-9-24-25(15-20)33-16-32-24/h4-9,12-13,15H,3,10-11,14,16H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone has a molecular weight of 480.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-ethylsulfonylphenyl)-2-fluoro-4-methylphenyl]ethanone is sourced from PubChem (CID 146789898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).