N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

C20H19ClN2O3S — CID 2958653

IUPACN-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H19ClN2O3S/c1-12-7-13(2)9-16(8-12)23-19(25)10-17(20(23)26)27-11-18(24)22-15-5-3-14(21)4-6-15/h3-9,17H,10-11H2,1-2H3,(H,22,24)
InChIKeyDRPOCUOIVJMZKF-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.96
Rot. Bonds5

About N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 2958653) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID2958653
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC NameN-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCc1cc(C)cc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H19ClN2O3S/c1-12-7-13(2)9-16(8-12)23-19(25)10-17(20(23)26)27-11-18(24)22-15-5-3-14(21)4-6-15/h3-9,17H,10-11H2,1-2H3,(H,22,24)
InChIKeyDRPOCUOIVJMZKF-UHFFFAOYSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.96
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-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938
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-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 4859519
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 2958653) is N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is Cc1cc(C)cc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is DRPOCUOIVJMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12-7-13(2)9-16(8-12)23-19(25)10-17(20(23)26)27-11-18(24)22-15-5-3-14(21)4-6-15/h3-9,17H,10-11H2,1-2H3,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 402.90 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 2958653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).