4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide

C16H21FN2O4S — CID 122512101

IUPAC4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
SMILESO=C(NC(CSCCO)C(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c17-13-3-1-12(2-4-13)15(21)18-14(11-24-10-7-20)16(22)19-5-8-23-9-6-19/h1-4,14,20H,5-11H2,(H,18,21)
InChIKeyFJOUIRAIYFMGEP-UHFFFAOYSA-N
MW356.42 g/mol
LogP0.51
Rot. Bonds7

About 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide

4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide (PubChem CID 122512101) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
PubChem CID122512101
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
SMILESO=C(NC(CSCCO)C(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c17-13-3-1-12(2-4-13)15(21)18-14(11-24-10-7-20)16(22)19-5-8-23-9-6-19/h1-4,14,20H,5-11H2,(H,18,21)
InChIKeyFJOUIRAIYFMGEP-UHFFFAOYSA-N
XLogP0.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide (CID 122512101) is 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide is O=C(NC(CSCCO)C(=O)N1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide?
The InChIKey is FJOUIRAIYFMGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c17-13-3-1-12(2-4-13)15(21)18-14(11-24-10-7-20)16(22)19-5-8-23-9-6-19/h1-4,14,20H,5-11H2,(H,18,21).
What are the key properties of 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide has a molecular weight of 356.42 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-hydroxyethylsulfanyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 122512101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).