ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

C21H22BrNO5S — CID 177405996

IUPACethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccc(Br)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22BrNO5S/c1-4-28-20(25)21(3)18(15-7-9-16(22)10-8-15)13-19(24)23(21)29(26,27)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyILDUTADTFKFQAS-NQIIRXRSSA-N
MW480.38 g/mol
LogP3.78
Rot. Bonds5

About ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 177405996) has the molecular formula C21H22BrNO5S and a molecular weight of 480.38 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID177405996
Molecular FormulaC21H22BrNO5S
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Nameethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](c2ccc(Br)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22BrNO5S/c1-4-28-20(25)21(3)18(15-7-9-16(22)10-8-15)13-19(24)23(21)29(26,27)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1
InChIKeyILDUTADTFKFQAS-NQIIRXRSSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 101269457
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 177405996) is ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)[C@@H](c2ccc(Br)cc2)CC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ILDUTADTFKFQAS-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22BrNO5S/c1-4-28-20(25)21(3)18(15-7-9-16(22)10-8-15)13-19(24)23(21)29(26,27)17-11-5-14(2)6-12-17/h5-12,18H,4,13H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 480.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 177405996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).