4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H22N4O3S2 — CID 59466442

IUPAC4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(CNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)14-23-19-10-12-25(20(19)26)17-6-8-18(9-7-17)30(27,28)24-21-22-11-13-29-21/h2-9,11,13,19,23H,10,12,14H2,1H3,(H,22,24)
InChIKeyHZPJOBYBOGGOOR-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.15
Rot. Bonds7

About 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466442) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59466442
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(CNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIInChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)14-23-19-10-12-25(20(19)26)17-6-8-18(9-7-17)30(27,28)24-21-22-11-13-29-21/h2-9,11,13,19,23H,10,12,14H2,1H3,(H,22,24)
InChIKeyHZPJOBYBOGGOOR-UHFFFAOYSA-N
XLogP3.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466126
4-[3-[(2-chloro-6-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592830
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
4-[(3S)-3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159048240
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466164
4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75047581
4-[(3S)-3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59593458
4-[(3S)-3-(4-chloro-5-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466153
4-[(3R)-3-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215294

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466442) is 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(CNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HZPJOBYBOGGOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15-2-4-16(5-3-15)14-23-19-10-12-25(20(19)26)17-6-8-18(9-7-17)30(27,28)24-21-22-11-13-29-21/h2-9,11,13,19,23H,10,12,14H2,1H3,(H,22,24).
What are the key properties of 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 442.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).