[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C26H21Cl3N2O6S — CID 23886797

IUPAC[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C26H21Cl3N2O6S/c1-16(32)37-21-8-6-20(7-9-21)31-25(33)15-23(26(31)34)30(12-11-17-3-2-4-18(27)13-17)38(35,36)24-14-19(28)5-10-22(24)29/h2-10,13-14,23H,11-12,15H2,1H3
InChIKeyZLJSNYWMXLJYDP-UHFFFAOYSA-N
MW595.89 g/mol
LogP5.14
Rot. Bonds8

About [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23886797) has the molecular formula C26H21Cl3N2O6S and a molecular weight of 595.89 g/mol. Its IUPAC name is [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23886797
Molecular FormulaC26H21Cl3N2O6S
Molecular Weight595.89 g/mol
Exact Mass594.02
IUPAC Name[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C26H21Cl3N2O6S/c1-16(32)37-21-8-6-20(7-9-21)31-25(33)15-23(26(31)34)30(12-11-17-3-2-4-18(27)13-17)38(35,36)24-14-19(28)5-10-22(24)29/h2-10,13-14,23H,11-12,15H2,1H3
InChIKeyZLJSNYWMXLJYDP-UHFFFAOYSA-N
XLogP5.14
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23942798
[4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23772708
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830691
ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 25037926
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914848
N-[2-(3-chlorophenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)naphthalene-2-sulfonamide
CID 23858933
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23998853
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
N-[2-(3-chlorophenyl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetamide
CID 23802024

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23886797) is [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is ZLJSNYWMXLJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N2O6S/c1-16(32)37-21-8-6-20(7-9-21)31-25(33)15-23(26(31)34)30(12-11-17-3-2-4-18(27)13-17)38(35,36)24-14-19(28)5-10-22(24)29/h2-10,13-14,23H,11-12,15H2,1H3.
What are the key properties of [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 595.89 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23886797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).