N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C18H13BrCl2N2O3S — CID 1116625

IUPACN-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2O3S/c19-10-1-3-11(4-2-10)22-16(24)9-27-15-8-17(25)23(18(15)26)12-5-6-13(20)14(21)7-12/h1-7,15H,8-9H2,(H,22,24)/t15-/m0/s1
InChIKeyULTBNUSCQKJVTF-HNNXBMFYSA-N
MW488.19 g/mol
LogP4.76
Rot. Bonds5

About N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 1116625) has the molecular formula C18H13BrCl2N2O3S and a molecular weight of 488.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID1116625
Molecular FormulaC18H13BrCl2N2O3S
Molecular Weight488.19 g/mol
Exact Mass485.92
IUPAC NameN-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2O3S/c19-10-1-3-11(4-2-10)22-16(24)9-27-15-8-17(25)23(18(15)26)12-5-6-13(20)14(21)7-12/h1-7,15H,8-9H2,(H,22,24)/t15-/m0/s1
InChIKeyULTBNUSCQKJVTF-HNNXBMFYSA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.19
LogP ≤ 54.76
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

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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1375777
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
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2827692
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2958653

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 1116625) is N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is ULTBNUSCQKJVTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O3S/c19-10-1-3-11(4-2-10)22-16(24)9-27-15-8-17(25)23(18(15)26)12-5-6-13(20)14(21)7-12/h1-7,15H,8-9H2,(H,22,24)/t15-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 488.19 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 1116625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).