(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C19H19F2NO4S — CID 23849342

IUPAC(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H19F2NO4S/c20-16-7-3-2-6-15(16)13-26-19(23)14-8-9-17(21)18(12-14)27(24,25)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyPAPOWKMOSVIWCY-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.50
Rot. Bonds5

About (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 23849342) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID23849342
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H19F2NO4S/c20-16-7-3-2-6-15(16)13-26-19(23)14-8-9-17(21)18(12-14)27(24,25)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeyPAPOWKMOSVIWCY-UHFFFAOYSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550567
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095
[2-(2-bromoanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 42967046
4-fluoro-N'-(2-phenylacetyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 26863667
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23877745
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 23849342) is (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccccc1F)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PAPOWKMOSVIWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c20-16-7-3-2-6-15(16)13-26-19(23)14-8-9-17(21)18(12-14)27(24,25)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 395.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 23849342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).