2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate

C15H19NO5S — CID 2557067

IUPAC2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H19NO5S/c1-12(17)11-21-15(18)13-5-7-14(8-6-13)22(19,20)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3
InChIKeyYUTAUYUYGKGPSD-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.61
Rot. Bonds5

About 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate

2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2557067) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2557067
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H19NO5S/c1-12(17)11-21-15(18)13-5-7-14(8-6-13)22(19,20)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3
InChIKeyYUTAUYUYGKGPSD-UHFFFAOYSA-N
XLogP1.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate (CID 2557067) is 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate is CC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is YUTAUYUYGKGPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-12(17)11-21-15(18)13-5-7-14(8-6-13)22(19,20)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate?
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2557067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).