2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide

C17H24F3NO4S — CID 87281220

IUPAC2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide
SMILESCOCCCCCS(=O)(=O)c1cccc(CCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO4S/c1-25-11-3-2-4-12-26(23,24)15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,21,22)
InChIKeyGMRYMMDRLSRLDX-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.89
Rot. Bonds11

About 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide

2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide (PubChem CID 87281220) has the molecular formula C17H24F3NO4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide
PubChem CID87281220
Molecular FormulaC17H24F3NO4S
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide
SMILESCOCCCCCS(=O)(=O)c1cccc(CCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO4S/c1-25-11-3-2-4-12-26(23,24)15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,21,22)
InChIKeyGMRYMMDRLSRLDX-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide (CID 87281220) is 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide is COCCCCCS(=O)(=O)c1cccc(CCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide?
The InChIKey is GMRYMMDRLSRLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO4S/c1-25-11-3-2-4-12-26(23,24)15-9-5-7-14(13-15)8-6-10-21-16(22)17(18,19)20/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,21,22).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide has a molecular weight of 395.44 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3-(5-methoxypentylsulfonyl)phenyl]propyl]acetamide is sourced from PubChem (CID 87281220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).