3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide

C27H23F2NO6S — CID 158325427

About 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide

3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide (PubChem CID 158325427) has the molecular formula C27H23F2NO6S and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide
• PubChem CID: 158325427
• Molecular Formula: C27H23F2NO6S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.12
• IUPAC Name: 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide
• SMILES: Cc1cc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1-c1cccc(C(=O)NS(C)(=O)=O)c1
• InChI: InChI=1S/C27H23F2NO6S/c1-16-12-17(6-8-21(16)18-4-3-5-19(14-18)25(32)30-37(2,33)34)13-24(31)26(10-11-26)20-7-9-22-23(15-20)36-27(28,29)35-22/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,30,32)
• InChIKey: QZGYXARJLQFDBW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide?

The IUPAC name of 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide (CID 158325427) is 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide.

What is the SMILES notation for 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide?

The canonical SMILES for 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide is Cc1cc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1-c1cccc(C(=O)NS(C)(=O)=O)c1.

What is the InChIKey of 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide?

The InChIKey is QZGYXARJLQFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO6S/c1-16-12-17(6-8-21(16)18-4-3-5-19(14-18)25(32)30-37(2,33)34)13-24(31)26(10-11-26)20-7-9-22-23(15-20)36-27(28,29)35-22/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,30,32).

What are the key properties of 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide?

3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide has a molecular weight of 527.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 158325427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).