(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C19H21NO3S — CID 11035300

IUPAC(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](C)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-18(11-9-14)24(22,23)20-17(12-15(2)19(20)21)13-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyIKXZVYLFCRPLDJ-DOTOQJQBSA-N
MW343.45 g/mol
LogP3.16
Rot. Bonds4

About (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 11035300) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID11035300
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](C)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-18(11-9-14)24(22,23)20-17(12-15(2)19(20)21)13-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyIKXZVYLFCRPLDJ-DOTOQJQBSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 143236604
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 11035300) is (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](C)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is IKXZVYLFCRPLDJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-8-10-18(11-9-14)24(22,23)20-17(12-15(2)19(20)21)13-16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 343.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 11035300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).