(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate

C17H14BrNO5S — CID 14570036

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2
InChIKeyAVWOMTCPVFUVKL-UHFFFAOYSA-N
MW424.27 g/mol
LogP2.69
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate (PubChem CID 14570036) has the molecular formula C17H14BrNO5S and a molecular weight of 424.27 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate
PubChem CID14570036
Molecular FormulaC17H14BrNO5S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2
InChIKeyAVWOMTCPVFUVKL-UHFFFAOYSA-N
XLogP2.69
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate (CID 14570036) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate?
The InChIKey is AVWOMTCPVFUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate has a molecular weight of 424.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate is sourced from PubChem (CID 14570036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).