N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide

C26H22ClN3O5S — CID 23830691

IUPACN-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2cccc(Cl)c2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H22ClN3O5S/c1-35-22-9-11-23(12-10-22)36(33,34)29(14-13-18-3-2-4-20(27)15-18)24-16-25(31)30(26(24)32)21-7-5-19(17-28)6-8-21/h2-12,15,24H,13-14,16H2,1H3
InChIKeyXXHHXMHZKCYOLX-UHFFFAOYSA-N
MW524.00 g/mol
LogP3.79
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide

N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 23830691) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID23830691
Molecular FormulaC26H22ClN3O5S
Molecular Weight524.00 g/mol
Exact Mass523.10
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2cccc(Cl)c2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H22ClN3O5S/c1-35-22-9-11-23(12-10-22)36(33,34)29(14-13-18-3-2-4-20(27)15-18)24-16-25(31)30(26(24)32)21-7-5-19(17-28)6-8-21/h2-12,15,24H,13-14,16H2,1H3
InChIKeyXXHHXMHZKCYOLX-UHFFFAOYSA-N
XLogP3.79
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
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-(2,5-dioxo-1-phenylpyrrolidin-3-yl)naphthalene-2-sulfonamide
CID 23858933
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 23743623
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 23886824
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 23886844
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23998853

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide (CID 23830691) is N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2cccc(Cl)c2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is XXHHXMHZKCYOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-35-22-9-11-23(12-10-22)36(33,34)29(14-13-18-3-2-4-20(27)15-18)24-16-25(31)30(26(24)32)21-7-5-19(17-28)6-8-21/h2-12,15,24H,13-14,16H2,1H3.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide?
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 524.00 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23830691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).