2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide

C18H27FN2O2S — CID 3309495

IUPAC2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide
SMILESCCCCCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C18H27FN2O2S/c1-3-4-5-6-7-12-20-18(23)17(21-14(2)22)13-24-16-10-8-15(19)9-11-16/h8-11,17H,3-7,12-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQXYMETYVOPCTHS-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.51
Rot. Bonds11

About 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide

2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide (PubChem CID 3309495) has the molecular formula C18H27FN2O2S and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide.

Molecular Properties

Compound Name2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide
PubChem CID3309495
Molecular FormulaC18H27FN2O2S
Molecular Weight354.49 g/mol
Exact Mass354.18
IUPAC Name2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide
SMILESCCCCCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C18H27FN2O2S/c1-3-4-5-6-7-12-20-18(23)17(21-14(2)22)13-24-16-10-8-15(19)9-11-16/h8-11,17H,3-7,12-13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQXYMETYVOPCTHS-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide?
The IUPAC name of 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide (CID 3309495) is 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide.
What is the SMILES notation for 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide?
The canonical SMILES for 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide is CCCCCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O.
What is the InChIKey of 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide?
The InChIKey is QXYMETYVOPCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2S/c1-3-4-5-6-7-12-20-18(23)17(21-14(2)22)13-24-16-10-8-15(19)9-11-16/h8-11,17H,3-7,12-13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide?
2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide has a molecular weight of 354.49 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-fluorophenyl)sulfanyl-N-heptylpropanamide is sourced from PubChem (CID 3309495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).