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

C21H16Br2N2O4S2 — CID 23886708

IUPAC4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2N2O4S2/c22-14-3-7-16(8-4-14)25-20(26)12-19(21(25)27)24(13-17-2-1-11-30-17)31(28,29)18-9-5-15(23)6-10-18/h1-11,19H,12-13H2
InChIKeyGTUAFZXNQNSMKF-UHFFFAOYSA-N
MW584.31 g/mol
LogP4.80
Rot. Bonds6

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

4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 23886708) has the molecular formula C21H16Br2N2O4S2 and a molecular weight of 584.31 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID23886708
Molecular FormulaC21H16Br2N2O4S2
Molecular Weight584.31 g/mol
Exact Mass581.89
IUPAC Name4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2N2O4S2/c22-14-3-7-16(8-4-14)25-20(26)12-19(21(25)27)24(13-17-2-1-11-30-17)31(28,29)18-9-5-15(23)6-10-18/h1-11,19H,12-13H2
InChIKeyGTUAFZXNQNSMKF-UHFFFAOYSA-N
XLogP4.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.31
LogP ≤ 54.80
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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886826
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23970661
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]-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-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23998599
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970801
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23774484
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914837
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 23886708) is 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=C1CC(N(Cc2cccs2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is GTUAFZXNQNSMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N2O4S2/c22-14-3-7-16(8-4-14)25-20(26)12-19(21(25)27)24(13-17-2-1-11-30-17)31(28,29)18-9-5-15(23)6-10-18/h1-11,19H,12-13H2.
What are the key properties of 4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 584.31 g/mol, XLogP of 4.80, 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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23886708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).