4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide

C23H19Br2NO2S — CID 71597244

IUPAC4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C=C(c3ccc(Br)cc3)C(Br)C2c2ccccc2)cc1
InChIInChI=1S/C23H19Br2NO2S/c24-18-10-6-16(7-11-18)21-14-20(15-8-12-19(13-9-15)29(26,27)28)22(23(21)25)17-4-2-1-3-5-17/h1-14,20,22-23H,(H2,26,27,28)
InChIKeyMTUSAECLGTZYRR-UHFFFAOYSA-N
MW533.29 g/mol
LogP5.82
Rot. Bonds4

About 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide

4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide (PubChem CID 71597244) has the molecular formula C23H19Br2NO2S and a molecular weight of 533.29 g/mol. Its IUPAC name is 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide
PubChem CID71597244
Molecular FormulaC23H19Br2NO2S
Molecular Weight533.29 g/mol
Exact Mass530.95
IUPAC Name4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C=C(c3ccc(Br)cc3)C(Br)C2c2ccccc2)cc1
InChIInChI=1S/C23H19Br2NO2S/c24-18-10-6-16(7-11-18)21-14-20(15-8-12-19(13-9-15)29(26,27)28)22(23(21)25)17-4-2-1-3-5-17/h1-14,20,22-23H,(H2,26,27,28)
InChIKeyMTUSAECLGTZYRR-UHFFFAOYSA-N
XLogP5.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.29
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide (CID 71597244) is 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2C=C(c3ccc(Br)cc3)C(Br)C2c2ccccc2)cc1.
What is the InChIKey of 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide?
The InChIKey is MTUSAECLGTZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO2S/c24-18-10-6-16(7-11-18)21-14-20(15-8-12-19(13-9-15)29(26,27)28)22(23(21)25)17-4-2-1-3-5-17/h1-14,20,22-23H,(H2,26,27,28).
What are the key properties of 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide?
4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide has a molecular weight of 533.29 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(4-bromophenyl)-5-phenylcyclopent-2-en-1-yl]benzenesulfonamide is sourced from PubChem (CID 71597244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).