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

C22H22ClN3O6S2 — CID 4114511

IUPACN-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O6S2/c23-15-1-3-16(4-2-15)24-20(27)14-33-19-13-21(28)26(22(19)29)17-5-7-18(8-6-17)34(30,31)25-9-11-32-12-10-25/h1-8,19H,9-14H2,(H,24,27)
InChIKeyRFJXKHUIMUAYGW-UHFFFAOYSA-N
MW524.02 g/mol
LogP2.36
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (PubChem CID 4114511) has the molecular formula C22H22ClN3O6S2 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
PubChem CID4114511
Molecular FormulaC22H22ClN3O6S2
Molecular Weight524.02 g/mol
Exact Mass523.06
IUPAC NameN-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CSC1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O6S2/c23-15-1-3-16(4-2-15)24-20(27)14-33-19-13-21(28)26(22(19)29)17-5-7-18(8-6-17)34(30,31)25-9-11-32-12-10-25/h1-8,19H,9-14H2,(H,24,27)
InChIKeyRFJXKHUIMUAYGW-UHFFFAOYSA-N
XLogP2.36
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2958653
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 29479537
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5071804
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4257412
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
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
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide (CID 4114511) is N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is O=C(CSC1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is RFJXKHUIMUAYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S2/c23-15-1-3-16(4-2-15)24-20(27)14-33-19-13-21(28)26(22(19)29)17-5-7-18(8-6-17)34(30,31)25-9-11-32-12-10-25/h1-8,19H,9-14H2,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 524.02 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(4-morpholin-4-ylsulfonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 4114511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).