N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide

C20H23FN2O5S — CID 154712748

IUPACN-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)OOC1(CCNS(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H23FN2O5S/c1-19(2,3)27-28-20(16-6-4-5-7-17(16)23-18(20)24)12-13-22-29(25,26)15-10-8-14(21)9-11-15/h4-11,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyBRVLGPLWNOTVGS-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.09
Rot. Bonds7

About N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide

N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 154712748) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID154712748
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)OOC1(CCNS(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H23FN2O5S/c1-19(2,3)27-28-20(16-6-4-5-7-17(16)23-18(20)24)12-13-22-29(25,26)15-10-8-14(21)9-11-15/h4-11,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyBRVLGPLWNOTVGS-UHFFFAOYSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide (CID 154712748) is N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide is CC(C)(C)OOC1(CCNS(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is BRVLGPLWNOTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-19(2,3)27-28-20(16-6-4-5-7-17(16)23-18(20)24)12-13-22-29(25,26)15-10-8-14(21)9-11-15/h4-11,22H,12-13H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide?
N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butylperoxy-2-oxo-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 154712748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).