4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide

C21H23BrN2O4S — CID 23801800

IUPAC4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C1CC(=O)N(c2ccccc2)C1=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-4-21(2,3)24(29(27,28)17-12-10-15(22)11-13-17)18-14-19(25)23(20(18)26)16-8-6-5-7-9-16/h5-13,18H,4,14H2,1-3H3
InChIKeyCAEXACIDGBOLHD-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.96
Rot. Bonds6

About 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide

4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 23801800) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID23801800
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C1CC(=O)N(c2ccccc2)C1=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-4-21(2,3)24(29(27,28)17-12-10-15(22)11-13-17)18-14-19(25)23(20(18)26)16-8-6-5-7-9-16/h5-13,18H,4,14H2,1-3H3
InChIKeyCAEXACIDGBOLHD-UHFFFAOYSA-N
XLogP3.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830577
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)naphthalene-2-sulfonamide
CID 23886736
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23998726
4-[3-[(4-fluorophenyl)sulfonyl-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25044948
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830578
N-(2-methylbutan-2-yl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23998656
4-bromo-N-cyclopropyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914944
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25049106
N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 23801800) is 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)N(C1CC(=O)N(c2ccccc2)C1=O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is CAEXACIDGBOLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-4-21(2,3)24(29(27,28)17-12-10-15(22)11-13-17)18-14-19(25)23(20(18)26)16-8-6-5-7-9-16/h5-13,18H,4,14H2,1-3H3.
What are the key properties of 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 479.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 23801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).