2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

C20H21F2NO3S — CID 8871200

About 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (PubChem CID 8871200) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
• PubChem CID: 8871200
• Molecular Formula: C20H21F2NO3S
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.12
• IUPAC Name: 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
• SMILES: CC(C)[C@H](NC(=O)CSc1cc(F)ccc1F)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21F2NO3S/c1-12(2)20(13-3-6-16-17(9-13)26-8-7-25-16)23-19(24)11-27-18-10-14(21)4-5-15(18)22/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,23,24)/t20-/m0/s1
• InChIKey: GTVYWKDDVIAAPA-FQEVSTJZSA-N
• XLogP: 4.34
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?

The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide (CID 8871200) is 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?

The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is CC(C)[C@H](NC(=O)CSc1cc(F)ccc1F)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?

The InChIKey is GTVYWKDDVIAAPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-12(2)20(13-3-6-16-17(9-13)26-8-7-25-16)23-19(24)11-27-18-10-14(21)4-5-15(18)22/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,23,24)/t20-/m0/s1.

What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide?

2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide has a molecular weight of 393.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 8871200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).