4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide

C17H16BrN3O4S — CID 2858793

IUPAC4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
InChIKeyLDMWUUPBLBFGSP-UHFFFAOYSA-N
MW438.30 g/mol
LogP1.52
Rot. Bonds5

About 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide

4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide (PubChem CID 2858793) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
PubChem CID2858793
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
InChIKeyLDMWUUPBLBFGSP-UHFFFAOYSA-N
XLogP1.52
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide (CID 2858793) is 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNC2CC(=O)N(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The InChIKey is LDMWUUPBLBFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25).
What are the key properties of 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide has a molecular weight of 438.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 2858793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).