1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one

C16H19NO3S — CID 172704121

IUPAC1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one
SMILESCn1cccc(-c2cccc(CCCS(C)(=O)=O)c2)c1=O
InChIInChI=1S/C16H19NO3S/c1-17-10-4-9-15(16(17)18)14-8-3-6-13(12-14)7-5-11-21(2,19)20/h3-4,6,8-10,12H,5,7,11H2,1-2H3
InChIKeyDITVKFGZYSQUGT-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.03
Rot. Bonds5

About 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one

1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one (PubChem CID 172704121) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one
PubChem CID172704121
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one
SMILESCn1cccc(-c2cccc(CCCS(C)(=O)=O)c2)c1=O
InChIInChI=1S/C16H19NO3S/c1-17-10-4-9-15(16(17)18)14-8-3-6-13(12-14)7-5-11-21(2,19)20/h3-4,6,8-10,12H,5,7,11H2,1-2H3
InChIKeyDITVKFGZYSQUGT-UHFFFAOYSA-N
XLogP2.03
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one?
The IUPAC name of 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one (CID 172704121) is 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one is Cn1cccc(-c2cccc(CCCS(C)(=O)=O)c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one?
The InChIKey is DITVKFGZYSQUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-17-10-4-9-15(16(17)18)14-8-3-6-13(12-14)7-5-11-21(2,19)20/h3-4,6,8-10,12H,5,7,11H2,1-2H3.
What are the key properties of 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one?
1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one has a molecular weight of 305.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methylsulfonylpropyl)phenyl]pyridin-2-one is sourced from PubChem (CID 172704121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).