(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate

C12H15NO4S — CID 87566244

IUPAC(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCCC(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-13-8-2-3-11(14)9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyVEROCBGGONSSIN-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.28
Rot. Bonds3

About (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate

(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 87566244) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
PubChem CID87566244
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCCC(=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-13-8-2-3-11(14)9-13/h4-7H,2-3,8-9H2,1H3
InChIKeyVEROCBGGONSSIN-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
CID 118022081
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 139510290
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
[2-(trifluoromethyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 169410124
3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810

Frequently Asked Questions

What is the IUPAC name of (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate (CID 87566244) is (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CCCC(=O)C2)cc1.
What is the InChIKey of (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is VEROCBGGONSSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-13-8-2-3-11(14)9-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate?
(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 269.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxopiperidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87566244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).