N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide

C20H21BrN2O2S — CID 46902763

IUPACN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide
SMILESCSC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2S/c1-26-13-14-12-23(17-5-3-2-4-6-17)20(25)18(14)11-19(24)22-16-9-7-15(21)8-10-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyUYHYMTHOMHISPK-RDTXWAMCSA-N
MW433.37 g/mol
LogP4.42
Rot. Bonds6

About N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide (PubChem CID 46902763) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide
PubChem CID46902763
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC NameN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide
SMILESCSC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2S/c1-26-13-14-12-23(17-5-3-2-4-6-17)20(25)18(14)11-19(24)22-16-9-7-15(21)8-10-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18-/m1/s1
InChIKeyUYHYMTHOMHISPK-RDTXWAMCSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 647254
N-(4-bromophenyl)-2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetamide
CID 660504
N-(4-Bromo-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2852332
N-[4-[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6737619
N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
CID 46902768
N-(4-bromophenyl)-2-[(3R,4S)-1-cyclohexyl-2-oxo-4-phenylpyrrolidin-3-yl]acetamide
CID 46902939
N-(4-bromophenyl)-2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]acetamide
CID 46902963
N-(4-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 2883437
N-(4-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2901155
2-[(3R,4R)-4-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-N-phenylacetamide
CID 46902878
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 46902954
N-(4-bromophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 4589295

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide (CID 46902763) is N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide is CSC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide?
The InChIKey is UYHYMTHOMHISPK-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-26-13-14-12-23(17-5-3-2-4-6-17)20(25)18(14)11-19(24)22-16-9-7-15(21)8-10-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide has a molecular weight of 433.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).