methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate

C26H25NO5S — CID 134854079

IUPACmethyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-19-13-15-22(16-14-19)33(30,31)27-23(28)18-26(25(29)32-2,17-20-9-5-3-6-10-20)24(27)21-11-7-4-8-12-21/h3-16,24H,17-18H2,1-2H3
InChIKeyLQOFEXFBBBLUQE-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate

methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate (PubChem CID 134854079) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
PubChem CID134854079
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Namemethyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-19-13-15-22(16-14-19)33(30,31)27-23(28)18-26(25(29)32-2,17-20-9-5-3-6-10-20)24(27)21-11-7-4-8-12-21/h3-16,24H,17-18H2,1-2H3
InChIKeyLQOFEXFBBBLUQE-UHFFFAOYSA-N
XLogP4.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
CID 177217711
N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide
CID 102112991
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
CID 69199533

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate (CID 134854079) is methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate is COC(=O)C1(Cc2ccccc2)CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is LQOFEXFBBBLUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-19-13-15-22(16-14-19)33(30,31)27-23(28)18-26(25(29)32-2,17-20-9-5-3-6-10-20)24(27)21-11-7-4-8-12-21/h3-16,24H,17-18H2,1-2H3.
What are the key properties of methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 134854079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).