1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one

C20H20N2O4S — CID 118022290

IUPAC1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(OCc3cccnc3)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C20H20N2O4S/c1-14-7-17(12-22(2)20(14)23)16-8-18(10-19(9-16)27(3,24)25)26-13-15-5-4-6-21-11-15/h4-12H,13H2,1-3H3
InChIKeyIQHUKDCFSMXODB-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.74
Rot. Bonds5

About 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one

1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one (PubChem CID 118022290) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one
PubChem CID118022290
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one
SMILESCc1cc(-c2cc(OCc3cccnc3)cc(S(C)(=O)=O)c2)cn(C)c1=O
InChIInChI=1S/C20H20N2O4S/c1-14-7-17(12-22(2)20(14)23)16-8-18(10-19(9-16)27(3,24)25)26-13-15-5-4-6-21-11-15/h4-12H,13H2,1-3H3
InChIKeyIQHUKDCFSMXODB-UHFFFAOYSA-N
XLogP2.74
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one (CID 118022290) is 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one is Cc1cc(-c2cc(OCc3cccnc3)cc(S(C)(=O)=O)c2)cn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one?
The InChIKey is IQHUKDCFSMXODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-14-7-17(12-22(2)20(14)23)16-8-18(10-19(9-16)27(3,24)25)26-13-15-5-4-6-21-11-15/h4-12H,13H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one?
1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one has a molecular weight of 384.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-methylsulfonyl-5-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 118022290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).