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

C22H17BrClN3O4S — CID 23998599

IUPAC4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccnc2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O4S/c23-16-3-9-19(10-4-16)32(30,31)26(14-15-2-1-11-25-13-15)20-12-21(28)27(22(20)29)18-7-5-17(24)6-8-18/h1-11,13,20H,12,14H2
InChIKeyRIHWIJLOUPKOKS-UHFFFAOYSA-N
MW534.82 g/mol
LogP4.02
Rot. Bonds6

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

4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 23998599) has the molecular formula C22H17BrClN3O4S and a molecular weight of 534.82 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID23998599
Molecular FormulaC22H17BrClN3O4S
Molecular Weight534.82 g/mol
Exact Mass532.98
IUPAC Name4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=C1CC(N(Cc2cccnc2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClN3O4S/c23-16-3-9-19(10-4-16)32(30,31)26(14-15-2-1-11-25-13-15)20-12-21(28)27(22(20)29)18-7-5-17(24)6-8-18/h1-11,13,20H,12,14H2
InChIKeyRIHWIJLOUPKOKS-UHFFFAOYSA-N
XLogP4.02
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.82
LogP ≤ 54.02
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-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 23886714
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23743708
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886826
4-[3-[benzyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25038329
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 23942833
[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886806
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634
4-bromo-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886708
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914940
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022
4-bromo-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634270

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 23998599) is 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=C1CC(N(Cc2cccnc2)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-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is RIHWIJLOUPKOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O4S/c23-16-3-9-19(10-4-16)32(30,31)26(14-15-2-1-11-25-13-15)20-12-21(28)27(22(20)29)18-7-5-17(24)6-8-18/h1-11,13,20H,12,14H2.
What are the key properties of 4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-bromo-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 534.82 g/mol, XLogP of 4.02, 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-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23998599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).