4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C26H24BrFN2O4S — CID 23830634

IUPAC4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H24BrFN2O4S/c1-17(2)19-5-11-22(12-6-19)30-25(31)15-24(26(30)32)29(16-18-3-9-21(28)10-4-18)35(33,34)23-13-7-20(27)8-14-23/h3-14,17,24H,15-16H2,1-2H3
InChIKeyBYAWLJXOWMUDHT-UHFFFAOYSA-N
MW559.46 g/mol
LogP5.23
Rot. Bonds7

About 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 23830634) has the molecular formula C26H24BrFN2O4S and a molecular weight of 559.46 g/mol. Its IUPAC name is 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID23830634
Molecular FormulaC26H24BrFN2O4S
Molecular Weight559.46 g/mol
Exact Mass558.06
IUPAC Name4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(C)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C26H24BrFN2O4S/c1-17(2)19-5-11-22(12-6-19)30-25(31)15-24(26(30)32)29(16-18-3-9-21(28)10-4-18)35(33,34)23-13-7-20(27)8-14-23/h3-14,17,24H,15-16H2,1-2H3
InChIKeyBYAWLJXOWMUDHT-UHFFFAOYSA-N
XLogP5.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.23
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

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830636
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 23743564
4-[3-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25036315
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-butan-2-yl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23802013
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23998599
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886826
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970801

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 23830634) is 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CC(C)c1ccc(N2C(=O)CC(N(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is BYAWLJXOWMUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN2O4S/c1-17(2)19-5-11-22(12-6-19)30-25(31)15-24(26(30)32)29(16-18-3-9-21(28)10-4-18)35(33,34)23-13-7-20(27)8-14-23/h3-14,17,24H,15-16H2,1-2H3.
What are the key properties of 4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 559.46 g/mol, XLogP of 5.23, 7 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-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 23830634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).