1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

C21H26N2O4S — CID 24622588

IUPAC1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESCCC(C)c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-3-16(2)17-6-8-18(9-7-17)20(24)15-22-14-19(10-11-21(22)25)28(26,27)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyMDIPRWXRCDQJAH-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (PubChem CID 24622588) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
PubChem CID24622588
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESCCC(C)c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1
InChIInChI=1S/C21H26N2O4S/c1-3-16(2)17-6-8-18(9-7-17)20(24)15-22-14-19(10-11-21(22)25)28(26,27)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3
InChIKeyMDIPRWXRCDQJAH-UHFFFAOYSA-N
XLogP3.03
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.03
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
N-butan-2-yl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170604
1-[2-[4-(2,6-dimethylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508180
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602
N-[4-[(2R)-butan-2-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 7935734
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
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 24571413
1-[2-[4-(3-ethenylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146642613
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
1-[2-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The IUPAC name of 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (CID 24622588) is 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.
What is the SMILES notation for 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The canonical SMILES for 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is CCC(C)c1ccc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1.
What is the InChIKey of 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The InChIKey is MDIPRWXRCDQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-16(2)17-6-8-18(9-7-17)20(24)15-22-14-19(10-11-21(22)25)28(26,27)23-12-4-5-13-23/h6-11,14,16H,3-5,12-13,15H2,1-2H3.
What are the key properties of 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one has a molecular weight of 402.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is sourced from PubChem (CID 24622588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).