methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate

C32H29FN2O5S — CID 23731764

IUPACmethyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H29FN2O5S/c1-40-32(37)28-27(23-11-5-2-6-12-23)30(31(36)34-21-22-17-19-25(33)20-18-22)35(29(28)24-13-7-3-8-14-24)41(38,39)26-15-9-4-10-16-26/h2-20,27-30H,21H2,1H3,(H,34,36)
InChIKeyORLZJNAIJDPQMX-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.83
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23731764) has the molecular formula C32H29FN2O5S and a molecular weight of 572.66 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23731764
Molecular FormulaC32H29FN2O5S
Molecular Weight572.66 g/mol
Exact Mass572.18
IUPAC Namemethyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C32H29FN2O5S/c1-40-32(37)28-27(23-11-5-2-6-12-23)30(31(36)34-21-22-17-19-25(33)20-18-22)35(29(28)24-13-7-3-8-14-24)41(38,39)26-15-9-4-10-16-26/h2-20,27-30H,21H2,1H3,(H,34,36)
InChIKeyORLZJNAIJDPQMX-UHFFFAOYSA-N
XLogP4.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate (CID 23731764) is methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is ORLZJNAIJDPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O5S/c1-40-32(37)28-27(23-11-5-2-6-12-23)30(31(36)34-21-22-17-19-25(33)20-18-22)35(29(28)24-13-7-3-8-14-24)41(38,39)26-15-9-4-10-16-26/h2-20,27-30H,21H2,1H3,(H,34,36).
What are the key properties of methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23731764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).