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

C33H31BrN2O6S — CID 102290086

IUPACdimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31BrN2O6S/c1-23-14-20-28(21-15-23)43(39,40)36-30(26-16-18-27(34)19-17-26)35(22-24-10-6-4-7-11-24)29(25-12-8-5-9-13-25)33(36,31(37)41-2)32(38)42-3/h4-21,29-30H,22H2,1-3H3/t29-,30+/m1/s1
InChIKeyBEHDLBKKQGGPGI-IHLOFXLRSA-N
MW663.59 g/mol
LogP5.79
Rot. Bonds8

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

dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate (PubChem CID 102290086) has the molecular formula C33H31BrN2O6S and a molecular weight of 663.59 g/mol. Its IUPAC name is dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
PubChem CID102290086
Molecular FormulaC33H31BrN2O6S
Molecular Weight663.59 g/mol
Exact Mass662.11
IUPAC Namedimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H31BrN2O6S/c1-23-14-20-28(21-15-23)43(39,40)36-30(26-16-18-27(34)19-17-26)35(22-24-10-6-4-7-11-24)29(25-12-8-5-9-13-25)33(36,31(37)41-2)32(38)42-3/h4-21,29-30H,22H2,1-3H3/t29-,30+/m1/s1
InChIKeyBEHDLBKKQGGPGI-IHLOFXLRSA-N
XLogP5.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 55.79
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-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
CID 102290088
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
(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
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate (CID 102290086) is dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)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-phenylimidazolidine-4,4-dicarboxylate?
The InChIKey is BEHDLBKKQGGPGI-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H31BrN2O6S/c1-23-14-20-28(21-15-23)43(39,40)36-30(26-16-18-27(34)19-17-26)35(22-24-10-6-4-7-11-24)29(25-12-8-5-9-13-25)33(36,31(37)41-2)32(38)42-3/h4-21,29-30H,22H2,1-3H3/t29-,30+/m1/s1.
What are the key properties of dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate?
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate has a molecular weight of 663.59 g/mol, XLogP of 5.79, 8 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-phenylimidazolidine-4,4-dicarboxylate is sourced from PubChem (CID 102290086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).