methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

C28H27BrN2O5S — CID 23940899

IUPACmethyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H27BrN2O5S/c1-3-18-30-27(32)26-23(19-10-6-4-7-11-19)24(28(33)36-2)25(20-12-8-5-9-13-20)31(26)37(34,35)22-16-14-21(29)15-17-22/h3-17,23-26H,1,18H2,2H3,(H,30,32)
InChIKeyXKKVGABVSOHOOV-UHFFFAOYSA-N
MW583.50 g/mol
LogP4.44
Rot. Bonds8

About methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23940899) has the molecular formula C28H27BrN2O5S and a molecular weight of 583.50 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23940899
Molecular FormulaC28H27BrN2O5S
Molecular Weight583.50 g/mol
Exact Mass582.08
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H27BrN2O5S/c1-3-18-30-27(32)26-23(19-10-6-4-7-11-19)24(28(33)36-2)25(20-12-8-5-9-13-20)31(26)37(34,35)22-16-14-21(29)15-17-22/h3-17,23-26H,1,18H2,2H3,(H,30,32)
InChIKeyXKKVGABVSOHOOV-UHFFFAOYSA-N
XLogP4.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (CID 23940899) is methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is C=CCNC(=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-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is XKKVGABVSOHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O5S/c1-3-18-30-27(32)26-23(19-10-6-4-7-11-19)24(28(33)36-2)25(20-12-8-5-9-13-20)31(26)37(34,35)22-16-14-21(29)15-17-22/h3-17,23-26H,1,18H2,2H3,(H,30,32).
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 583.50 g/mol, XLogP of 4.44, 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-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23940899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).