methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

C26H25BrN2O5S — CID 23735881

IUPACmethyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN2O5S/c1-28-25(30)24-21(17-9-5-3-6-10-17)22(26(31)34-2)23(18-11-7-4-8-12-18)29(24)35(32,33)20-15-13-19(27)14-16-20/h3-16,21-24H,1-2H3,(H,28,30)
InChIKeyUWRCXOGIFYVEIF-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.88
Rot. Bonds6

About methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23735881) has the molecular formula C26H25BrN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23735881
Molecular FormulaC26H25BrN2O5S
Molecular Weight557.47 g/mol
Exact Mass556.07
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H25BrN2O5S/c1-28-25(30)24-21(17-9-5-3-6-10-17)22(26(31)34-2)23(18-11-7-4-8-12-18)29(24)35(32,33)20-15-13-19(27)14-16-20/h3-16,21-24H,1-2H3,(H,28,30)
InChIKeyUWRCXOGIFYVEIF-UHFFFAOYSA-N
XLogP3.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (CID 23735881) is methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is CNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is UWRCXOGIFYVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5S/c1-28-25(30)24-21(17-9-5-3-6-10-17)22(26(31)34-2)23(18-11-7-4-8-12-18)29(24)35(32,33)20-15-13-19(27)14-16-20/h3-16,21-24H,1-2H3,(H,28,30).
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)sulfonyl-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23735881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).