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

C16H22F3NO4S — CID 87281208

IUPAC2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide
SMILESO=C(NCCCc1cccc(S(=O)(=O)CCCCCO)c1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4S/c17-16(18,19)15(22)20-9-5-7-13-6-4-8-14(12-13)25(23,24)11-3-1-2-10-21/h4,6,8,12,21H,1-3,5,7,9-11H2,(H,20,22)
InChIKeyOYODHSWYYXANFC-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.23
Rot. Bonds10

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

2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide (PubChem CID 87281208) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide
PubChem CID87281208
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC Name2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide
SMILESO=C(NCCCc1cccc(S(=O)(=O)CCCCCO)c1)C(F)(F)F
InChIInChI=1S/C16H22F3NO4S/c17-16(18,19)15(22)20-9-5-7-13-6-4-8-14(12-13)25(23,24)11-3-1-2-10-21/h4,6,8,12,21H,1-3,5,7,9-11H2,(H,20,22)
InChIKeyOYODHSWYYXANFC-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-hydroxypentylsulfonyl)phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide (CID 87281208) is 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide is O=C(NCCCc1cccc(S(=O)(=O)CCCCCO)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide?
The InChIKey is OYODHSWYYXANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c17-16(18,19)15(22)20-9-5-7-13-6-4-8-14(12-13)25(23,24)11-3-1-2-10-21/h4,6,8,12,21H,1-3,5,7,9-11H2,(H,20,22).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide has a molecular weight of 381.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 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-hydroxypentylsulfonyl)phenyl]propyl]acetamide is sourced from PubChem (CID 87281208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).