2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C21H24FNO6S — CID 16528975

IUPAC2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H24FNO6S/c1-27-17-6-8-18(9-7-17)28-13-14-29-21(24)16-5-10-19(22)20(15-16)30(25,26)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3
InChIKeyJCRCRGZLJZCWNV-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.24
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16528975) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID16528975
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H24FNO6S/c1-27-17-6-8-18(9-7-17)28-13-14-29-21(24)16-5-10-19(22)20(15-16)30(25,26)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3
InChIKeyJCRCRGZLJZCWNV-UHFFFAOYSA-N
XLogP3.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528571
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23849342

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 16528975) is 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is COc1ccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JCRCRGZLJZCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-27-17-6-8-18(9-7-17)28-13-14-29-21(24)16-5-10-19(22)20(15-16)30(25,26)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 437.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).