N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C16H13F3INO4S — CID 155681535

IUPACN-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1cc2c(cc1I)OCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3INO4S/c17-16(18,19)11-1-3-12(4-2-11)26(22,23)21-6-5-10-7-14-15(8-13(10)20)25-9-24-14/h1-4,7-8,21H,5-6,9H2
InChIKeyXTAXZDDSOXETJB-UHFFFAOYSA-N
MW499.25 g/mol
LogP3.56
Rot. Bonds5

About N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 155681535) has the molecular formula C16H13F3INO4S and a molecular weight of 499.25 g/mol. Its IUPAC name is N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID155681535
Molecular FormulaC16H13F3INO4S
Molecular Weight499.25 g/mol
Exact Mass498.96
IUPAC NameN-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1cc2c(cc1I)OCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3INO4S/c17-16(18,19)11-1-3-12(4-2-11)26(22,23)21-6-5-10-7-14-15(8-13(10)20)25-9-24-14/h1-4,7-8,21H,5-6,9H2
InChIKeyXTAXZDDSOXETJB-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)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 N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 155681535) is N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCc1cc2c(cc1I)OCO2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XTAXZDDSOXETJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3INO4S/c17-16(18,19)11-1-3-12(4-2-11)26(22,23)21-6-5-10-7-14-15(8-13(10)20)25-9-24-14/h1-4,7-8,21H,5-6,9H2.
What are the key properties of N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 499.25 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-iodo-1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155681535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).