2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide

C18H14BrFN2O3S — CID 1041145

IUPAC2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESO=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H14BrFN2O3S/c19-11-4-6-14(7-5-11)22-17(24)9-15(18(22)25)26-10-16(23)21-13-3-1-2-12(20)8-13/h1-8,15H,9-10H2,(H,21,23)/t15-/m1/s1
InChIKeyJTEIFIBJPCIJST-OAHLLOKOSA-N
MW437.29 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide

2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 1041145) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID1041145
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Name2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESO=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H14BrFN2O3S/c19-11-4-6-14(7-5-11)22-17(24)9-15(18(22)25)26-10-16(23)21-13-3-1-2-12(20)8-13/h1-8,15H,9-10H2,(H,21,23)/t15-/m1/s1
InChIKeyJTEIFIBJPCIJST-OAHLLOKOSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 1041145) is 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide is O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is JTEIFIBJPCIJST-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c19-11-4-6-14(7-5-11)22-17(24)9-15(18(22)25)26-10-16(23)21-13-3-1-2-12(20)8-13/h1-8,15H,9-10H2,(H,21,23)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 437.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 1041145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).