2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione

C20H24ClNO6S — CID 54350123

IUPAC2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2Cl)C(=O)C1
InChIInChI=1S/C20H24ClNO6S/c1-20(2)10-13(23)16(14(24)11-20)19(25)12-4-5-15(29(3,26)27)18(17(12)21)22-6-8-28-9-7-22/h4-5,16H,6-11H2,1-3H3
InChIKeyUFDCANBVXITGPS-UHFFFAOYSA-N
MW441.93 g/mol
LogP2.34
Rot. Bonds4

About 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione

2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 54350123) has the molecular formula C20H24ClNO6S and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID54350123
Molecular FormulaC20H24ClNO6S
Molecular Weight441.93 g/mol
Exact Mass441.10
IUPAC Name2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2Cl)C(=O)C1
InChIInChI=1S/C20H24ClNO6S/c1-20(2)10-13(23)16(14(24)11-20)19(25)12-4-5-15(29(3,26)27)18(17(12)21)22-6-8-28-9-7-22/h4-5,16H,6-11H2,1-3H3
InChIKeyUFDCANBVXITGPS-UHFFFAOYSA-N
XLogP2.34
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione (CID 54350123) is 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2Cl)C(=O)C1.
What is the InChIKey of 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UFDCANBVXITGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO6S/c1-20(2)10-13(23)16(14(24)11-20)19(25)12-4-5-15(29(3,26)27)18(17(12)21)22-6-8-28-9-7-22/h4-5,16H,6-11H2,1-3H3.
What are the key properties of 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 441.93 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 54350123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).