1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

C25H26N2O4S — CID 122508180

IUPAC1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESCc1cccc(C)c1-c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1
InChIInChI=1S/C25H26N2O4S/c1-18-6-5-7-19(2)25(18)21-10-8-20(9-11-21)23(28)17-26-16-22(12-13-24(26)29)32(30,31)27-14-3-4-15-27/h5-13,16H,3-4,14-15,17H2,1-2H3
InChIKeyYMDGBBOLBBAZNH-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (PubChem CID 122508180) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
PubChem CID122508180
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESCc1cccc(C)c1-c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1
InChIInChI=1S/C25H26N2O4S/c1-18-6-5-7-19(2)25(18)21-10-8-20(9-11-21)23(28)17-26-16-22(12-13-24(26)29)32(30,31)27-14-3-4-15-27/h5-13,16H,3-4,14-15,17H2,1-2H3
InChIKeyYMDGBBOLBBAZNH-UHFFFAOYSA-N
XLogP3.80
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 30343739
1-[2-[4-(3-ethenylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146642613
1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 24622588
1-[2-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508160
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 16617153
methyl 2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetate
CID 53170566
1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508148
1-[2-(2-fluoro-4-phenylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146402867
3-methyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 166950322
N-butan-2-yl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170604
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The IUPAC name of 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (CID 122508180) is 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.
What is the SMILES notation for 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The canonical SMILES for 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is Cc1cccc(C)c1-c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1.
What is the InChIKey of 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The InChIKey is YMDGBBOLBBAZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-18-6-5-7-19(2)25(18)21-10-8-20(9-11-21)23(28)17-26-16-22(12-13-24(26)29)32(30,31)27-14-3-4-15-27/h5-13,16H,3-4,14-15,17H2,1-2H3.
What are the key properties of 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one has a molecular weight of 450.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is sourced from PubChem (CID 122508180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).