pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C17H20FNO4S — CID 86827180

IUPACpent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H20FNO4S/c1-2-3-6-13-23-17(20)14-9-11-19(12-10-14)24(21,22)16-8-5-4-7-15(16)18/h1,4-5,7-8,14H,3,6,9-13H2
InChIKeyKHOUSNXTEKMVBN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.18
Rot. Bonds6

About pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 86827180) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namepent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID86827180
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC Namepent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C17H20FNO4S/c1-2-3-6-13-23-17(20)14-9-11-19(12-10-14)24(21,22)16-8-5-4-7-15(16)18/h1,4-5,7-8,14H,3,6,9-13H2
InChIKeyKHOUSNXTEKMVBN-UHFFFAOYSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 86827180) is pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is C#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KHOUSNXTEKMVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-2-3-6-13-23-17(20)14-9-11-19(12-10-14)24(21,22)16-8-5-4-7-15(16)18/h1,4-5,7-8,14H,3,6,9-13H2.
What are the key properties of pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 86827180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).