N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide

C20H19BrN2O3S — CID 2852332

IUPACN-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3S/c21-15-6-8-16(9-7-15)22-18(24)13-27-17-12-19(25)23(20(17)26)11-10-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,24)
InChIKeyUUUMUVJUZBKBLM-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.49
Rot. Bonds7

About N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide (PubChem CID 2852332) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide
PubChem CID2852332
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC NameN-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O3S/c21-15-6-8-16(9-7-15)22-18(24)13-27-17-12-19(25)23(20(17)26)11-10-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,24)
InChIKeyUUUMUVJUZBKBLM-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.49
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 N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide (CID 2852332) is N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide is O=C(CSC1CC(=O)N(CCc2ccccc2)C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is UUUMUVJUZBKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c21-15-6-8-16(9-7-15)22-18(24)13-27-17-12-19(25)23(20(17)26)11-10-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,24).
What are the key properties of N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 447.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 2852332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).