5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione

C21H27NO5S — CID 1477696

IUPAC5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIInChI=1S/C21H27NO5S/c1-14-4-6-16(7-5-14)28(26,27)22-10-8-15(9-11-22)20(25)19-17(23)12-21(2,3)13-18(19)24/h4-7,15,19H,8-13H2,1-3H3
InChIKeyOUILLQNXMTZECQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.54
Rot. Bonds4

About 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione (PubChem CID 1477696) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
PubChem CID1477696
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIInChI=1S/C21H27NO5S/c1-14-4-6-16(7-5-14)28(26,27)22-10-8-15(9-11-22)20(25)19-17(23)12-21(2,3)13-18(19)24/h4-7,15,19H,8-13H2,1-3H3
InChIKeyOUILLQNXMTZECQ-UHFFFAOYSA-N
XLogP2.54
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-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 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione (CID 1477696) is 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione is Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CC(C)(C)CC3=O)CC2)cc1.
What is the InChIKey of 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The InChIKey is OUILLQNXMTZECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14-4-6-16(7-5-14)28(26,27)22-10-8-15(9-11-22)20(25)19-17(23)12-21(2,3)13-18(19)24/h4-7,15,19H,8-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione has a molecular weight of 405.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 1477696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).