(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C18H17ClFNO4S — CID 2339639

IUPAC(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H17ClFNO4S/c19-17-9-8-15(26(23,24)21-10-2-1-3-11-21)12-16(17)18(22)25-14-6-4-13(20)5-7-14/h4-9,12H,1-3,10-11H2
InChIKeyQNUGOQJNVTZVLI-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.87
Rot. Bonds4

About (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate

(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2339639) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2339639
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H17ClFNO4S/c19-17-9-8-15(26(23,24)21-10-2-1-3-11-21)12-16(17)18(22)25-14-6-4-13(20)5-7-14/h4-9,12H,1-3,10-11H2
InChIKeyQNUGOQJNVTZVLI-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2370556
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16546311
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
2-chloro-N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55714162
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
CID 8765429
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2339639) is (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(Oc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QNUGOQJNVTZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-17-9-8-15(26(23,24)21-10-2-1-3-11-21)12-16(17)18(22)25-14-6-4-13(20)5-7-14/h4-9,12H,1-3,10-11H2.
What are the key properties of (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 397.86 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2339639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).