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

C21H25N3O7S2 — CID 25043192

IUPAC4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O7S2/c1-21(2,3)24(33(29,30)17-11-7-15(31-4)8-12-17)18-13-19(25)23(20(18)26)14-5-9-16(10-6-14)32(22,27)28/h5-12,18H,13H2,1-4H3,(H2,22,27,28)
InChIKeyINHNMAWSLXHBCC-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.46
Rot. Bonds6

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

4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 25043192) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID25043192
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O7S2/c1-21(2,3)24(33(29,30)17-11-7-15(31-4)8-12-17)18-13-19(25)23(20(18)26)14-5-9-16(10-6-14)32(22,27)28/h5-12,18H,13H2,1-4H3,(H2,22,27,28)
InChIKeyINHNMAWSLXHBCC-UHFFFAOYSA-N
XLogP1.46
TPSA144.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25049106
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23830578
N-tert-butyl-4-methoxy-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23859077
4-[3-[(4-fluorophenyl)sulfonyl-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25044948
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
N-cyclopentyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-methoxybenzamide
CID 25037158
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
N-tert-butyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 25045753
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23914964
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23998726

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 25043192) is 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C(C)(C)C)cc1.
What is the InChIKey of 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is INHNMAWSLXHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-21(2,3)24(33(29,30)17-11-7-15(31-4)8-12-17)18-13-19(25)23(20(18)26)14-5-9-16(10-6-14)32(22,27)28/h5-12,18H,13H2,1-4H3,(H2,22,27,28).
What are the key properties of 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 495.58 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25043192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).