2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide

C16H19FN2OS — CID 71792571

IUPAC2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)NCC#CCN1CCCC1
InChIInChI=1S/C16H19FN2OS/c17-14-5-7-15(8-6-14)21-13-16(20)18-9-1-2-10-19-11-3-4-12-19/h5-8H,3-4,9-13H2,(H,18,20)
InChIKeyANDLHWBVAYLXKP-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.13
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide

2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide (PubChem CID 71792571) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
PubChem CID71792571
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
SMILESO=C(CSc1ccc(F)cc1)NCC#CCN1CCCC1
InChIInChI=1S/C16H19FN2OS/c17-14-5-7-15(8-6-14)21-13-16(20)18-9-1-2-10-19-11-3-4-12-19/h5-8H,3-4,9-13H2,(H,18,20)
InChIKeyANDLHWBVAYLXKP-UHFFFAOYSA-N
XLogP2.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide (CID 71792571) is 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide is O=C(CSc1ccc(F)cc1)NCC#CCN1CCCC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
The InChIKey is ANDLHWBVAYLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-14-5-7-15(8-6-14)21-13-16(20)18-9-1-2-10-19-11-3-4-12-19/h5-8H,3-4,9-13H2,(H,18,20).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide?
2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide has a molecular weight of 306.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide is sourced from PubChem (CID 71792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).