2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione

C18H21NO5S — CID 3839392

IUPAC2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21NO5S/c20-15-7-4-8-16(21)17(15)18(22)13-9-11-19(12-10-13)25(23,24)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2
InChIKeyGTLVHKWVDSYRET-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.59
Rot. Bonds4

About 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione

2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione (PubChem CID 3839392) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
PubChem CID3839392
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21NO5S/c20-15-7-4-8-16(21)17(15)18(22)13-9-11-19(12-10-13)25(23,24)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2
InChIKeyGTLVHKWVDSYRET-UHFFFAOYSA-N
XLogP1.59
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
1-(Phenylsulfonyl)octahydro-4(1H)-quinolinone
CID 555825
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
2-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2440170
(4-Fluorophenyl)-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6734717
(4-Fluorophenyl)-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 43815945
1-[1-(4-Methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 20644460
1-[4-Fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 58190449

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione (CID 3839392) is 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione?
The InChIKey is GTLVHKWVDSYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c20-15-7-4-8-16(21)17(15)18(22)13-9-11-19(12-10-13)25(23,24)14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2.
What are the key properties of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione?
2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione has a molecular weight of 363.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 3839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).