(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one

C25H25NO5S — CID 101255253

IUPAC(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](c3ccccc3)[C@@H](S(=O)(=O)c3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C25H25NO5S/c1-30-20-14-13-19(23(15-20)31-2)16-26-17-22(18-9-5-3-6-10-18)24(25(26)27)32(28,29)21-11-7-4-8-12-21/h3-15,22,24H,16-17H2,1-2H3/t22-,24-/m1/s1
InChIKeyOYEVRGHRAUJMQW-ISKFKSNPSA-N
MW451.54 g/mol
LogP3.67
Rot. Bonds7

About (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one

(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one (PubChem CID 101255253) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
PubChem CID101255253
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](c3ccccc3)[C@@H](S(=O)(=O)c3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C25H25NO5S/c1-30-20-14-13-19(23(15-20)31-2)16-26-17-22(18-9-5-3-6-10-18)24(25(26)27)32(28,29)21-11-7-4-8-12-21/h3-15,22,24H,16-17H2,1-2H3/t22-,24-/m1/s1
InChIKeyOYEVRGHRAUJMQW-ISKFKSNPSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
CID 87700214
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one (CID 101255253) is (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one is COc1ccc(CN2C[C@H](c3ccccc3)[C@@H](S(=O)(=O)c3ccccc3)C2=O)c(OC)c1.
What is the InChIKey of (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one?
The InChIKey is OYEVRGHRAUJMQW-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-30-20-14-13-19(23(15-20)31-2)16-26-17-22(18-9-5-3-6-10-18)24(25(26)27)32(28,29)21-11-7-4-8-12-21/h3-15,22,24H,16-17H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one?
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one has a molecular weight of 451.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 101255253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).