ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

C17H20FNO4S — CID 11552106

IUPACethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO4S/c1-3-11-19-12-9-17(10-13-19,16(20)23-4-2)24(21,22)15-7-5-14(18)6-8-15/h1,5-8H,4,9-13H2,2H3
InChIKeyUBLHDADGSYAUDU-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.63
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate

ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (PubChem CID 11552106) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
PubChem CID11552106
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC Nameethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
SMILESC#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO4S/c1-3-11-19-12-9-17(10-13-19,16(20)23-4-2)24(21,22)15-7-5-14(18)6-8-15/h1,5-8H,4,9-13H2,2H3
InChIKeyUBLHDADGSYAUDU-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate (CID 11552106) is ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is C#CCN1CCC(C(=O)OCC)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
The InChIKey is UBLHDADGSYAUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S/c1-3-11-19-12-9-17(10-13-19,16(20)23-4-2)24(21,22)15-7-5-14(18)6-8-15/h1,5-8H,4,9-13H2,2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate?
ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate is sourced from PubChem (CID 11552106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).