[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate

C18H24FNO4S — CID 174647505

IUPAC[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C(CC1(F)CCNCC1)OC=O
InChIInChI=1S/C18H24FNO4S/c1-3-16(15-6-4-14(2)5-7-15)25(22,23)17(24-13-21)12-18(19)8-10-20-11-9-18/h3-7,13,16-17,20H,1,8-12H2,2H3
InChIKeyKGCRMXIHRBAVQE-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.62
Rot. Bonds8

About [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate

[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate (PubChem CID 174647505) has the molecular formula C18H24FNO4S and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate.

Molecular Properties

Compound Name[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
PubChem CID174647505
Molecular FormulaC18H24FNO4S
Molecular Weight369.46 g/mol
Exact Mass369.14
IUPAC Name[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C(CC1(F)CCNCC1)OC=O
InChIInChI=1S/C18H24FNO4S/c1-3-16(15-6-4-14(2)5-7-15)25(22,23)17(24-13-21)12-18(19)8-10-20-11-9-18/h3-7,13,16-17,20H,1,8-12H2,2H3
InChIKeyKGCRMXIHRBAVQE-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-Cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
CID 174486004
4-Benzylsulfonylpiperidine;tert-butyl formate
CID 174966980
Piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
CID 175256462
Methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide
CID 175299719
2-[4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
CID 175377371

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate?
The IUPAC name of [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate (CID 174647505) is [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate.
What is the SMILES notation for [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate?
The canonical SMILES for [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate is C=CC(c1ccc(C)cc1)S(=O)(=O)C(CC1(F)CCNCC1)OC=O.
What is the InChIKey of [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate?
The InChIKey is KGCRMXIHRBAVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-3-16(15-6-4-14(2)5-7-15)25(22,23)17(24-13-21)12-18(19)8-10-20-11-9-18/h3-7,13,16-17,20H,1,8-12H2,2H3.
What are the key properties of [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate?
[2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate has a molecular weight of 369.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate is sourced from PubChem (CID 174647505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).