1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one

C22H27NO3S — CID 158885536

IUPAC1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-17(2)27(25,26)16-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)23-15-3-4-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyLHWRZMBLRQGTEY-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one

1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 158885536) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one
PubChem CID158885536
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-17(2)27(25,26)16-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)23-15-3-4-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyLHWRZMBLRQGTEY-UHFFFAOYSA-N
XLogP3.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
N-[4-[[4-(2-oxopyrrolidin-1-yl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939268
3-methylsulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 134034707
(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethanesulfonate
CID 58755397
2-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24622415
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134
N-(4-butylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822486
N-[(2R)-butan-2-yl]-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 42346693
1-[4-[(1,1-difluoropropan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 102867991
1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one
CID 50987521
4-(2-oxopyrrolidin-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 40515622

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one (CID 158885536) is 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one is CC(C)S(=O)(=O)Cc1ccc(CCc2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is LHWRZMBLRQGTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-17(2)27(25,26)16-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)23-15-3-4-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3.
What are the key properties of 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 385.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 158885536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).