5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

C20H26N2O4S — CID 118021490

IUPAC5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(N)CC2)cn(C)c1=O
InChIInChI=1S/C20H26N2O4S/c1-13-10-14(12-22(2)20(13)23)18-11-17(27(3,24)25)8-9-19(18)26-16-6-4-15(21)5-7-16/h8-12,15-16H,4-7,21H2,1-3H3
InChIKeyNLUVMQLLCWZXEX-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.41
Rot. Bonds4

About 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one

5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118021490) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID118021490
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(N)CC2)cn(C)c1=O
InChIInChI=1S/C20H26N2O4S/c1-13-10-14(12-22(2)20(13)23)18-11-17(27(3,24)25)8-9-19(18)26-16-6-4-15(21)5-7-16/h8-12,15-16H,4-7,21H2,1-3H3
InChIKeyNLUVMQLLCWZXEX-UHFFFAOYSA-N
XLogP2.41
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one (CID 118021490) is 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(N)CC2)cn(C)c1=O.
What is the InChIKey of 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is NLUVMQLLCWZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13-10-14(12-22(2)20(13)23)18-11-17(27(3,24)25)8-9-19(18)26-16-6-4-15(21)5-7-16/h8-12,15-16H,4-7,21H2,1-3H3.
What are the key properties of 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one?
5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 390.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminocyclohexyl)oxy-5-methylsulfonylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118021490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).