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

C33H31BrN2O5S — CID 23996543

IUPACmethyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C33H31BrN2O5S/c1-22-13-15-23(16-14-22)21-35-32(37)31-28(24-9-5-3-6-10-24)29(33(38)41-2)30(25-11-7-4-8-12-25)36(31)42(39,40)27-19-17-26(34)18-20-27/h3-20,28-31H,21H2,1-2H3,(H,35,37)
InChIKeyRXOMJDXZEIOLHF-UHFFFAOYSA-N
MW647.59 g/mol
LogP5.76
Rot. Bonds8

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

methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23996543) has the molecular formula C33H31BrN2O5S and a molecular weight of 647.59 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23996543
Molecular FormulaC33H31BrN2O5S
Molecular Weight647.59 g/mol
Exact Mass646.11
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C33H31BrN2O5S/c1-22-13-15-23(16-14-22)21-35-32(37)31-28(24-9-5-3-6-10-24)29(33(38)41-2)30(25-11-7-4-8-12-25)36(31)42(39,40)27-19-17-26(34)18-20-27/h3-20,28-31H,21H2,1-2H3,(H,35,37)
InChIKeyRXOMJDXZEIOLHF-UHFFFAOYSA-N
XLogP5.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate (CID 23996543) is methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is RXOMJDXZEIOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN2O5S/c1-22-13-15-23(16-14-22)21-35-32(37)31-28(24-9-5-3-6-10-24)29(33(38)41-2)30(25-11-7-4-8-12-25)36(31)42(39,40)27-19-17-26(34)18-20-27/h3-20,28-31H,21H2,1-2H3,(H,35,37).
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-5-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 647.59 g/mol, XLogP of 5.76, 8 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-[(4-methylphenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23996543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).