2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide

C22H17BrN2O3S — CID 2827692

IUPAC2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H17BrN2O3S/c23-16-6-9-18(10-7-16)25-21(27)12-19(22(25)28)29-13-20(26)24-17-8-5-14-3-1-2-4-15(14)11-17/h1-11,19H,12-13H2,(H,24,26)
InChIKeyQZEYVIPWHVULHD-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.61
Rot. Bonds5

About 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide

2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide (PubChem CID 2827692) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
PubChem CID2827692
Molecular FormulaC22H17BrN2O3S
Molecular Weight469.36 g/mol
Exact Mass468.01
IUPAC Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H17BrN2O3S/c23-16-6-9-18(10-7-16)25-21(27)12-19(22(25)28)29-13-20(26)24-17-8-5-14-3-1-2-4-15(14)11-17/h1-11,19H,12-13H2,(H,24,26)
InChIKeyQZEYVIPWHVULHD-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1118615
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2854747
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
N-(4-bromophenyl)-2-[(3S)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1375777
N-(4-bromophenyl)-2-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2853313
N-(4-bromophenyl)-2-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1369630
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide (CID 2827692) is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide is O=C(CSC1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The InChIKey is QZEYVIPWHVULHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c23-16-6-9-18(10-7-16)25-21(27)12-19(22(25)28)29-13-20(26)24-17-8-5-14-3-1-2-4-15(14)11-17/h1-11,19H,12-13H2,(H,24,26).
What are the key properties of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide has a molecular weight of 469.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 2827692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).