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

C19H17ClN2O4S — CID 3967367

IUPACN-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-26-15-8-6-14(7-9-15)22-18(24)10-16(19(22)25)27-11-17(23)21-13-4-2-12(20)3-5-13/h2-9,16H,10-11H2,1H3,(H,21,23)
InChIKeyHMDZDZSTOBJRQG-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.35
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 3967367) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID3967367
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC NameN-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESCOc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-26-15-8-6-14(7-9-15)22-18(24)10-16(19(22)25)27-11-17(23)21-13-4-2-12(20)3-5-13/h2-9,16H,10-11H2,1H3,(H,21,23)
InChIKeyHMDZDZSTOBJRQG-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 3967367) is N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is COc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is HMDZDZSTOBJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-26-15-8-6-14(7-9-15)22-18(24)10-16(19(22)25)27-11-17(23)21-13-4-2-12(20)3-5-13/h2-9,16H,10-11H2,1H3,(H,21,23).
What are the key properties of N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 404.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 3967367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).