dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate

C36H37BrN2O6S — CID 102290088

IUPACdimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccc(C(C)C)cc2)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H37BrN2O6S/c1-24(2)27-13-15-28(16-14-27)32-36(34(40)44-4,35(41)45-5)39(46(42,43)31-21-11-25(3)12-22-31)33(29-17-19-30(37)20-18-29)38(32)23-26-9-7-6-8-10-26/h6-22,24,32-33H,23H2,1-5H3/t32-,33+/m1/s1
InChIKeyGIBUIEIUXBXIEO-SAIUNTKASA-N
MW705.67 g/mol
LogP6.91
Rot. Bonds9

About dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate

dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate (PubChem CID 102290088) has the molecular formula C36H37BrN2O6S and a molecular weight of 705.67 g/mol. Its IUPAC name is dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
PubChem CID102290088
Molecular FormulaC36H37BrN2O6S
Molecular Weight705.67 g/mol
Exact Mass704.16
IUPAC Namedimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccc(C(C)C)cc2)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H37BrN2O6S/c1-24(2)27-13-15-28(16-14-27)32-36(34(40)44-4,35(41)45-5)39(46(42,43)31-21-11-25(3)12-22-31)33(29-17-19-30(37)20-18-29)38(32)23-26-9-7-6-8-10-26/h6-22,24,32-33H,23H2,1-5H3/t32-,33+/m1/s1
InChIKeyGIBUIEIUXBXIEO-SAIUNTKASA-N
XLogP6.91
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine
CID 71623166
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate (CID 102290088) is dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccc(C(C)C)cc2)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate?
The InChIKey is GIBUIEIUXBXIEO-SAIUNTKASA-N. The full InChI is InChI=1S/C36H37BrN2O6S/c1-24(2)27-13-15-28(16-14-27)32-36(34(40)44-4,35(41)45-5)39(46(42,43)31-21-11-25(3)12-22-31)33(29-17-19-30(37)20-18-29)38(32)23-26-9-7-6-8-10-26/h6-22,24,32-33H,23H2,1-5H3/t32-,33+/m1/s1.
What are the key properties of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate?
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate has a molecular weight of 705.67 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate is sourced from PubChem (CID 102290088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).