N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide

C21H20FN3O4S — CID 23772778

IUPACN-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)N(C1CC(=O)N(c2ccc(C#N)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-3-14(2)25(30(28,29)18-10-6-16(22)7-11-18)19-12-20(26)24(21(19)27)17-8-4-15(13-23)5-9-17/h4-11,14,19H,3,12H2,1-2H3
InChIKeyVLDRVEXYQHXOOO-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.82
Rot. Bonds6

About N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide

N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 23772778) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide
PubChem CID23772778
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)N(C1CC(=O)N(c2ccc(C#N)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-3-14(2)25(30(28,29)18-10-6-16(22)7-11-18)19-12-20(26)24(21(19)27)17-8-4-15(13-23)5-9-17/h4-11,14,19H,3,12H2,1-2H3
InChIKeyVLDRVEXYQHXOOO-UHFFFAOYSA-N
XLogP2.82
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23802013
N-butan-2-yl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23858960
N-[4-[3-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23914922
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 23998726
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 23886844
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylbenzenesulfonamide
CID 23859050
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-(1-phenylethyl)benzenesulfonamide
CID 23914932
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886856
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 23942870
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide (CID 23772778) is N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide is CCC(C)N(C1CC(=O)N(c2ccc(C#N)cc2)C1=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is VLDRVEXYQHXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-3-14(2)25(30(28,29)18-10-6-16(22)7-11-18)19-12-20(26)24(21(19)27)17-8-4-15(13-23)5-9-17/h4-11,14,19H,3,12H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide?
N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 429.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 23772778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).