2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide

C18H20ClNO7S — CID 58403519

IUPAC2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1OCC(=O)NC
InChIInChI=1S/C18H20ClNO7S/c1-3-28(25,26)13-8-7-10(16(19)18(13)27-9-14(23)20-2)17(24)15-11(21)5-4-6-12(15)22/h7-8,24H,3-6,9H2,1-2H3,(H,20,23)
InChIKeyBAPQRSXHEKRHMY-UHFFFAOYSA-N
MW429.88 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide

2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide (PubChem CID 58403519) has the molecular formula C18H20ClNO7S and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
PubChem CID58403519
Molecular FormulaC18H20ClNO7S
Molecular Weight429.88 g/mol
Exact Mass429.06
IUPAC Name2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1OCC(=O)NC
InChIInChI=1S/C18H20ClNO7S/c1-3-28(25,26)13-8-7-10(16(19)18(13)27-9-14(23)20-2)17(24)15-11(21)5-4-6-12(15)22/h7-8,24H,3-6,9H2,1-2H3,(H,20,23)
InChIKeyBAPQRSXHEKRHMY-UHFFFAOYSA-N
XLogP1.85
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
CID 58403523
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
CID 15906663
methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate
CID 87990764
2-(2,3-dichloro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82911048
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione
CID 45123481
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)butane-1,3-dione;1-(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-2-(ethoxymethylidene)butane-1,3-dione
CID 160644230
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
CID 123263052
2-[4-(cyclopentylsulfamoyl)phenoxy]-N-methylacetamide
CID 45375238

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide?
The IUPAC name of 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide (CID 58403519) is 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide is CCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1OCC(=O)NC.
What is the InChIKey of 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide?
The InChIKey is BAPQRSXHEKRHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO7S/c1-3-28(25,26)13-8-7-10(16(19)18(13)27-9-14(23)20-2)17(24)15-11(21)5-4-6-12(15)22/h7-8,24H,3-6,9H2,1-2H3,(H,20,23).
What are the key properties of 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide?
2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide has a molecular weight of 429.88 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide is sourced from PubChem (CID 58403519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).