4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide

C10H10F3NO5S2 — CID 165072516

IUPAC4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NS(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C10H10F3NO5S2/c11-10(12,13)6-20(15,16)14-21(17,18)8-3-1-7(2-4-8)9-5-19-9/h1-4,9,14H,5-6H2
InChIKeyIBFLHBUTALKVBI-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.93
Rot. Bonds5

About 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide

4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide (PubChem CID 165072516) has the molecular formula C10H10F3NO5S2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide
PubChem CID165072516
Molecular FormulaC10H10F3NO5S2
Molecular Weight345.32 g/mol
Exact Mass345.00
IUPAC Name4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NS(=O)(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C10H10F3NO5S2/c11-10(12,13)6-20(15,16)14-21(17,18)8-3-1-7(2-4-8)9-5-19-9/h1-4,9,14H,5-6H2
InChIKeyIBFLHBUTALKVBI-UHFFFAOYSA-N
XLogP0.93
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide 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 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide (CID 165072516) is 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide is O=S(=O)(CC(F)(F)F)NS(=O)(=O)c1ccc(C2CO2)cc1.
What is the InChIKey of 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide?
The InChIKey is IBFLHBUTALKVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S2/c11-10(12,13)6-20(15,16)14-21(17,18)8-3-1-7(2-4-8)9-5-19-9/h1-4,9,14H,5-6H2.
What are the key properties of 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide?
4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide has a molecular weight of 345.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 165072516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).