4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide

C21H22BrIN2O4S — CID 23830577

IUPAC4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C1CC(=O)N(c2ccc(I)cc2)C1=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrIN2O4S/c1-4-21(2,3)25(30(28,29)17-11-5-14(22)6-12-17)18-13-19(26)24(20(18)27)16-9-7-15(23)8-10-16/h5-12,18H,4,13H2,1-3H3
InChIKeyUCEFPHQHBZYYEB-UHFFFAOYSA-N
MW605.29 g/mol
LogP4.57
Rot. Bonds6

About 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide

4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 23830577) has the molecular formula C21H22BrIN2O4S and a molecular weight of 605.29 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID23830577
Molecular FormulaC21H22BrIN2O4S
Molecular Weight605.29 g/mol
Exact Mass603.95
IUPAC Name4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C1CC(=O)N(c2ccc(I)cc2)C1=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrIN2O4S/c1-4-21(2,3)25(30(28,29)17-11-5-14(22)6-12-17)18-13-19(26)24(20(18)27)16-9-7-15(23)8-10-16/h5-12,18H,4,13H2,1-3H3
InChIKeyUCEFPHQHBZYYEB-UHFFFAOYSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23801800
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830578
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-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-methylbutan-2-yl)naphthalene-2-sulfonamide
CID 23886736
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
N-tert-butyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 23914825
4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25049106
N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide
CID 23830712
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886751
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 23830577) is 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)N(C1CC(=O)N(c2ccc(I)cc2)C1=O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is UCEFPHQHBZYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrIN2O4S/c1-4-21(2,3)25(30(28,29)17-11-5-14(22)6-12-17)18-13-19(26)24(20(18)27)16-9-7-15(23)8-10-16/h5-12,18H,4,13H2,1-3H3.
What are the key properties of 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide?
4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 605.29 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 23830577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).