5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one

C22H25NO4S — CID 102438784

IUPAC5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)[C@H](C(=O)c2ccccc2)C2CCC(=O)N2C(C)C)cc1
InChIInChI=1S/C22H25NO4S/c1-15(2)23-19(13-14-20(23)24)22(21(25)17-7-5-4-6-8-17)28(26,27)18-11-9-16(3)10-12-18/h4-12,15,19,22H,13-14H2,1-3H3/t19?,22-/m0/s1
InChIKeyIYDRWVHHNVSPEZ-BPARTEKVSA-N
MW399.51 g/mol
LogP3.42
Rot. Bonds6

About 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one

5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 102438784) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID102438784
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)[C@H](C(=O)c2ccccc2)C2CCC(=O)N2C(C)C)cc1
InChIInChI=1S/C22H25NO4S/c1-15(2)23-19(13-14-20(23)24)22(21(25)17-7-5-4-6-8-17)28(26,27)18-11-9-16(3)10-12-18/h4-12,15,19,22H,13-14H2,1-3H3/t19?,22-/m0/s1
InChIKeyIYDRWVHHNVSPEZ-BPARTEKVSA-N
XLogP3.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4204809
[4-hydroxy-3-[1-(4-methylphenyl)sulfonylethyl]piperidin-1-yl]-phenylmethanone
CID 67613437
(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
CID 139047659
(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 15361476
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
2-[1-(4-methylphenyl)sulfonylethylamino]-1-phenylethanone
CID 59806297
(2R)-N-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 93059288
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2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
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[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one (CID 102438784) is 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)[C@H](C(=O)c2ccccc2)C2CCC(=O)N2C(C)C)cc1.
What is the InChIKey of 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is IYDRWVHHNVSPEZ-BPARTEKVSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15(2)23-19(13-14-20(23)24)22(21(25)17-7-5-4-6-8-17)28(26,27)18-11-9-16(3)10-12-18/h4-12,15,19,22H,13-14H2,1-3H3/t19?,22-/m0/s1.
What are the key properties of 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one?
5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 399.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-methylphenyl)sulfonyl-2-oxo-2-phenylethyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 102438784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).