1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one

C18H23NO3S — CID 159540650

IUPAC1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one
SMILESCC(C)CCn1cc(-c2cccc(CS(C)(=O)=O)c2)ccc1=O
InChIInChI=1S/C18H23NO3S/c1-14(2)9-10-19-12-17(7-8-18(19)20)16-6-4-5-15(11-16)13-23(3,21)22/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyMEDUGAMOJXCPOQ-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one

1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one (PubChem CID 159540650) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one
PubChem CID159540650
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one
SMILESCC(C)CCn1cc(-c2cccc(CS(C)(=O)=O)c2)ccc1=O
InChIInChI=1S/C18H23NO3S/c1-14(2)9-10-19-12-17(7-8-18(19)20)16-6-4-5-15(11-16)13-23(3,21)22/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyMEDUGAMOJXCPOQ-UHFFFAOYSA-N
XLogP3.11
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one (CID 159540650) is 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one is CC(C)CCn1cc(-c2cccc(CS(C)(=O)=O)c2)ccc1=O.
What is the InChIKey of 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one?
The InChIKey is MEDUGAMOJXCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14(2)9-10-19-12-17(7-8-18(19)20)16-6-4-5-15(11-16)13-23(3,21)22/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one?
1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one has a molecular weight of 333.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-[3-(methylsulfonylmethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 159540650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).