5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one

C17H23NO3S — CID 71270310

IUPAC5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
SMILESCC1=C(C(C)(C)C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H23NO3S/c1-12-6-8-14(9-7-12)22(20,21)18-10-15(17(3,4)5)13(2)16(19)11-18/h6-9H,10-11H2,1-5H3
InChIKeyNWWPTOPOLUNNKB-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.93
Rot. Bonds2

About 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one

5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one (PubChem CID 71270310) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
PubChem CID71270310
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
SMILESCC1=C(C(C)(C)C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C17H23NO3S/c1-12-6-8-14(9-7-12)22(20,21)18-10-15(17(3,4)5)13(2)16(19)11-18/h6-9H,10-11H2,1-5H3
InChIKeyNWWPTOPOLUNNKB-UHFFFAOYSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one?
The IUPAC name of 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one (CID 71270310) is 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one.
What is the SMILES notation for 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one?
The canonical SMILES for 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one is CC1=C(C(C)(C)C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=O.
What is the InChIKey of 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one?
The InChIKey is NWWPTOPOLUNNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-6-8-14(9-7-12)22(20,21)18-10-15(17(3,4)5)13(2)16(19)11-18/h6-9H,10-11H2,1-5H3.
What are the key properties of 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one?
5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one has a molecular weight of 321.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one is sourced from PubChem (CID 71270310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).