4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C20H22FN3O6S2 — CID 25049106

IUPAC4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCC(C)(C)N(C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O6S2/c1-20(2,3)24(32(29,30)16-8-4-13(21)5-9-16)17-12-18(25)23(19(17)26)14-6-10-15(11-7-14)31(22,27)28/h4-11,17H,12H2,1-3H3,(H2,22,27,28)
InChIKeyJNPOLQDWQNCRBZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP1.59
Rot. Bonds5

About 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 25049106) has the molecular formula C20H22FN3O6S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID25049106
Molecular FormulaC20H22FN3O6S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC Name4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCC(C)(C)N(C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O6S2/c1-20(2,3)24(32(29,30)16-8-4-13(21)5-9-16)17-12-18(25)23(19(17)26)14-6-10-15(11-7-14)31(22,27)28/h4-11,17H,12H2,1-3H3,(H2,22,27,28)
InChIKeyJNPOLQDWQNCRBZ-UHFFFAOYSA-N
XLogP1.59
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-fluorophenyl)sulfonyl-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25044948
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043192
methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23998726
4-[3-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25036315
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
N-tert-butyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 25045753
N-butan-2-yl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23802013
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 25043936
N-tert-butyl-4-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23801928
N-cyclohexyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-fluorobenzamide
CID 25039846
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 25049106) is 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is CC(C)(C)N(C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is JNPOLQDWQNCRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6S2/c1-20(2,3)24(32(29,30)16-8-4-13(21)5-9-16)17-12-18(25)23(19(17)26)14-6-10-15(11-7-14)31(22,27)28/h4-11,17H,12H2,1-3H3,(H2,22,27,28).
What are the key properties of 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 483.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25049106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).