(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C21H22ClNO5S — CID 3934569

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H22ClNO5S/c1-15(20(24)16-8-4-2-5-9-16)28-21(25)17-10-11-18(22)19(14-17)29(26,27)23-12-6-3-7-13-23/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3
InChIKeyHDUKJLOKPPCWTD-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.94
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate

(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3934569) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3934569
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)c1ccccc1
InChIInChI=1S/C21H22ClNO5S/c1-15(20(24)16-8-4-2-5-9-16)28-21(25)17-10-11-18(22)19(14-17)29(26,27)23-12-6-3-7-13-23/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3
InChIKeyHDUKJLOKPPCWTD-UHFFFAOYSA-N
XLogP3.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 55384454
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 3934569) is (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HDUKJLOKPPCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-15(20(24)16-8-4-2-5-9-16)28-21(25)17-10-11-18(22)19(14-17)29(26,27)23-12-6-3-7-13-23/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 435.93 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3934569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).