2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide

C15H21FN2O2S — CID 3448164

IUPAC2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C15H21FN2O2S/c1-3-4-9-17-15(20)14(18-11(2)19)10-21-13-7-5-12(16)6-8-13/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPOLUMWDXRALPQF-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.34
Rot. Bonds8

About 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide

2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 3448164) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID3448164
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C15H21FN2O2S/c1-3-4-9-17-15(20)14(18-11(2)19)10-21-13-7-5-12(16)6-8-13/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPOLUMWDXRALPQF-UHFFFAOYSA-N
XLogP2.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.34
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-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide (CID 3448164) is 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide is CCCCNC(=O)C(CSc1ccc(F)cc1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is POLUMWDXRALPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-3-4-9-17-15(20)14(18-11(2)19)10-21-13-7-5-12(16)6-8-13/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide?
2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 312.41 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-butyl-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 3448164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).