4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H16BrClN2O4S2 — CID 23886826

IUPAC4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H16BrClN2O4S2/c22-14-3-9-18(10-4-14)31(28,29)24(13-17-2-1-11-30-17)19-12-20(26)25(21(19)27)16-7-5-15(23)6-8-16/h1-11,19H,12-13H2
InChIKeyZPJJLSQABAHUOG-UHFFFAOYSA-N
MW539.86 g/mol
LogP4.69
Rot. Bonds6

About 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 23886826) has the molecular formula C21H16BrClN2O4S2 and a molecular weight of 539.86 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID23886826
Molecular FormulaC21H16BrClN2O4S2
Molecular Weight539.86 g/mol
Exact Mass537.94
IUPAC Name4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H16BrClN2O4S2/c22-14-3-9-18(10-4-14)31(28,29)24(13-17-2-1-11-30-17)19-12-20(26)25(21(19)27)16-7-5-15(23)6-8-16/h1-11,19H,12-13H2
InChIKeyZPJJLSQABAHUOG-UHFFFAOYSA-N
XLogP4.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.86
LogP ≤ 54.69
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

4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886856
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23970661
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23998599
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833
4-[3-[benzyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25038329
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 23998468
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 23886714
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 23942870
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 23916590
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 23886826) is 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZPJJLSQABAHUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O4S2/c22-14-3-9-18(10-4-14)31(28,29)24(13-17-2-1-11-30-17)19-12-20(26)25(21(19)27)16-7-5-15(23)6-8-16/h1-11,19H,12-13H2.
What are the key properties of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 539.86 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23886826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).