2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

C20H26N2O5S — CID 2440170

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-20(2)13-17(23)16(18(24)14-20)12-19(25)21-8-10-22(11-9-21)28(26,27)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
InChIKeyNUXZDBRRECKQAX-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.48
Rot. Bonds4

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2440170) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2440170
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIInChI=1S/C20H26N2O5S/c1-20(2)13-17(23)16(18(24)14-20)12-19(25)21-8-10-22(11-9-21)28(26,27)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
InChIKeyNUXZDBRRECKQAX-UHFFFAOYSA-N
XLogP1.48
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2440170) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NUXZDBRRECKQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-20(2)13-17(23)16(18(24)14-20)12-19(25)21-8-10-22(11-9-21)28(26,27)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3.
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 406.50 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2440170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).