4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide

C22H21BrN2O3S — CID 4031441

IUPAC4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIInChI=1S/C22H21BrN2O3S/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)16-7-9-17(10-8-16)29(24,27)28/h3-11H,12-13H2,1-2H3,(H2,24,27,28)
InChIKeyIAZXGAHOPSPEPV-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.71
Rot. Bonds3

About 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide

4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide (PubChem CID 4031441) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
PubChem CID4031441
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIInChI=1S/C22H21BrN2O3S/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)16-7-9-17(10-8-16)29(24,27)28/h3-11H,12-13H2,1-2H3,(H2,24,27,28)
InChIKeyIAZXGAHOPSPEPV-UHFFFAOYSA-N
XLogP4.71
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide (CID 4031441) is 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide is CC1(C)CC(=O)c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)c2C1.
What is the InChIKey of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide?
The InChIKey is IAZXGAHOPSPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-22(2)12-20-18(21(26)13-22)11-19(14-3-5-15(23)6-4-14)25(20)16-7-9-17(10-8-16)29(24,27)28/h3-11H,12-13H2,1-2H3,(H2,24,27,28).
What are the key properties of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide?
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide has a molecular weight of 473.39 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide is sourced from PubChem (CID 4031441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).