N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide

C27H28N4O7S2 — CID 25039650

IUPACN-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H28N4O7S2/c1-18-3-9-22(10-4-18)31-26(33)17-25(27(31)34)30(16-15-20-5-11-23(12-6-20)39(28,35)36)40(37,38)24-13-7-21(8-14-24)29-19(2)32/h3-14,25H,15-17H2,1-2H3,(H,29,32)(H2,28,35,36)
InChIKeyDTDGJGVGLBDBHP-UHFFFAOYSA-N
MW584.68 g/mol
LogP2.17
Rot. Bonds9

About N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide

N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide (PubChem CID 25039650) has the molecular formula C27H28N4O7S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
PubChem CID25039650
Molecular FormulaC27H28N4O7S2
Molecular Weight584.68 g/mol
Exact Mass584.14
IUPAC NameN-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H28N4O7S2/c1-18-3-9-22(10-4-18)31-26(33)17-25(27(31)34)30(16-15-20-5-11-23(12-6-20)39(28,35)36)40(37,38)24-13-7-21(8-14-24)29-19(2)32/h3-14,25H,15-17H2,1-2H3,(H,29,32)(H2,28,35,36)
InChIKeyDTDGJGVGLBDBHP-UHFFFAOYSA-N
XLogP2.17
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23830681
N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-prop-2-enylsulfamoyl]phenyl]acetamide
CID 23886878
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25034733
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743594
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25049291
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022
4-[2-[(4-chlorophenyl)sulfonyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzenesulfonamide
CID 25048801
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide (CID 25039650) is N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C2CC(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide?
The InChIKey is DTDGJGVGLBDBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S2/c1-18-3-9-22(10-4-18)31-26(33)17-25(27(31)34)30(16-15-20-5-11-23(12-6-20)39(28,35)36)40(37,38)24-13-7-21(8-14-24)29-19(2)32/h3-14,25H,15-17H2,1-2H3,(H,29,32)(H2,28,35,36).
What are the key properties of N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide?
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 584.68 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 25039650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).