2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide

C₂₇H₂₄F₆N₂O₅S — CID 155526875

About 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide (PubChem CID 155526875) has the molecular formula C₂₇H₂₄F₆N₂O₅S and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide
• PubChem CID: 155526875
• Molecular Formula: C₂₇H₂₄F₆N₂O₅S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.13
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide
• SMILES: CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)
• InChIKey: YNDQSYNAWXKDSD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide (CID 155526875) is 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide is CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?

The InChIKey is YNDQSYNAWXKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36).

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide?

2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide has a molecular weight of 602.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[(2-phenylacetyl)amino]acetamide is sourced from PubChem (CID 155526875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155526875 — identifiers, structure, computed properties (public domain)

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