2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione

C20H25NO5S — CID 3262567

IUPAC2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C20H25NO5S/c1-20(2)12-16(22)18(17(23)13-20)19(24)14-8-10-21(11-9-14)27(25,26)15-6-4-3-5-7-15/h3-7,14,18H,8-13H2,1-2H3
InChIKeyAXCMWKYXNMGJLB-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.23
Rot. Bonds4

About 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione

2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3262567) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3262567
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C20H25NO5S/c1-20(2)12-16(22)18(17(23)13-20)19(24)14-8-10-21(11-9-14)27(25,26)15-6-4-3-5-7-15/h3-7,14,18H,8-13H2,1-2H3
InChIKeyAXCMWKYXNMGJLB-UHFFFAOYSA-N
XLogP2.23
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione (CID 3262567) is 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is AXCMWKYXNMGJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-20(2)12-16(22)18(17(23)13-20)19(24)14-8-10-21(11-9-14)27(25,26)15-6-4-3-5-7-15/h3-7,14,18H,8-13H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[1-(benzenesulfonyl)piperidine-4-carbonyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 391.49 g/mol, XLogP of 2.23, 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]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3262567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).