4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide

C26H24N4O7S2 — CID 25034702

IUPAC4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H24N4O7S2/c1-37-21-8-12-23(13-9-21)39(35,36)29(15-14-18-4-10-22(11-5-18)38(28,33)34)24-16-25(31)30(26(24)32)20-6-2-19(17-27)3-7-20/h2-13,24H,14-16H2,1H3,(H2,28,33,34)
InChIKeyFVJDAXGQWNJHQW-UHFFFAOYSA-N
MW568.63 g/mol
LogP1.78
Rot. Bonds9

About 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide

4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide (PubChem CID 25034702) has the molecular formula C26H24N4O7S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
PubChem CID25034702
Molecular FormulaC26H24N4O7S2
Molecular Weight568.63 g/mol
Exact Mass568.11
IUPAC Name4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H24N4O7S2/c1-37-21-8-12-23(13-9-21)39(35,36)29(15-14-18-4-10-22(11-5-18)38(28,33)34)24-16-25(31)30(26(24)32)20-6-2-19(17-27)3-7-20/h2-13,24H,14-16H2,1H3,(H2,28,33,34)
InChIKeyFVJDAXGQWNJHQW-UHFFFAOYSA-N
XLogP1.78
TPSA167.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830691
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25049619
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 23743623
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 23886844
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
4-[2-[(4-chlorophenyl)sulfonyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzenesulfonamide
CID 25048801
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 25039650
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25038512
N-[2-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23801804

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide (CID 25034702) is 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is FVJDAXGQWNJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7S2/c1-37-21-8-12-23(13-9-21)39(35,36)29(15-14-18-4-10-22(11-5-18)38(28,33)34)24-16-25(31)30(26(24)32)20-6-2-19(17-27)3-7-20/h2-13,24H,14-16H2,1H3,(H2,28,33,34).
What are the key properties of 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide?
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 568.63 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 25034702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).