ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate

C19H22ClNO6S — CID 174413637

IUPACethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(C)(C)CC2=O)c1Cl
InChIInChI=1S/C19H22ClNO6S/c1-5-27-18(21)15-13(28(4,25)26)7-6-10(16(15)20)17(24)14-11(22)8-19(2,3)9-12(14)23/h6-7,14,21H,5,8-9H2,1-4H3/b21-18-
InChIKeyRLHQOANOVYLCPM-UZYVYHOESA-N
MW427.91 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate

ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate (PubChem CID 174413637) has the molecular formula C19H22ClNO6S and a molecular weight of 427.91 g/mol. Its IUPAC name is ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate
PubChem CID174413637
Molecular FormulaC19H22ClNO6S
Molecular Weight427.91 g/mol
Exact Mass427.09
IUPAC Nameethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate
SMILES[H]/N=C(\OCC)c1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(C)(C)CC2=O)c1Cl
InChIInChI=1S/C19H22ClNO6S/c1-5-27-18(21)15-13(28(4,25)26)7-6-10(16(15)20)17(24)14-11(22)8-19(2,3)9-12(14)23/h6-7,14,21H,5,8-9H2,1-4H3/b21-18-
InChIKeyRLHQOANOVYLCPM-UZYVYHOESA-N
XLogP2.86
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate?
The IUPAC name of ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate (CID 174413637) is ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate.
What is the SMILES notation for ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate?
The canonical SMILES for ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate is [H]/N=C(\OCC)c1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CC(C)(C)CC2=O)c1Cl.
What is the InChIKey of ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate?
The InChIKey is RLHQOANOVYLCPM-UZYVYHOESA-N. The full InChI is InChI=1S/C19H22ClNO6S/c1-5-27-18(21)15-13(28(4,25)26)7-6-10(16(15)20)17(24)14-11(22)8-19(2,3)9-12(14)23/h6-7,14,21H,5,8-9H2,1-4H3/b21-18-.
What are the key properties of ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate?
ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate has a molecular weight of 427.91 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate is sourced from PubChem (CID 174413637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).