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

C22H16Cl2N2O3S — CID 2854747

IUPAC2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H16Cl2N2O3S/c23-17-8-7-16(10-18(17)24)26-21(28)11-19(22(26)29)30-12-20(27)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-10,19H,11-12H2,(H,25,27)
InChIKeyJFAFHJAYRIRFAW-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.15
Rot. Bonds5

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

2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide (PubChem CID 2854747) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
PubChem CID2854747
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Name2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H16Cl2N2O3S/c23-17-8-7-16(10-18(17)24)26-21(28)11-19(22(26)29)30-12-20(27)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-10,19H,11-12H2,(H,25,27)
InChIKeyJFAFHJAYRIRFAW-UHFFFAOYSA-N
XLogP5.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.15
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-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1118615
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2827692
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1243830
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521
2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide (CID 2854747) is 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide is O=C(CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
The InChIKey is JFAFHJAYRIRFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c23-17-8-7-16(10-18(17)24)26-21(28)11-19(22(26)29)30-12-20(27)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-10,19H,11-12H2,(H,25,27).
What are the key properties of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide?
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide has a molecular weight of 459.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 2854747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).