2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H13F4NO4S — CID 67653991

IUPAC2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1ccc(F)c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C20H13F4NO4S/c21-16-6-5-11(7-15(16)20(22,23)24)13-8-17-18(29-10-28-17)9-14(13)12-3-1-2-4-19(12)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeySYWDTFVJZUMTHD-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.55
Rot. Bonds3

About 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67653991) has the molecular formula C20H13F4NO4S and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67653991
Molecular FormulaC20H13F4NO4S
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC Name2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1ccc(F)c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C20H13F4NO4S/c21-16-6-5-11(7-15(16)20(22,23)24)13-8-17-18(29-10-28-17)9-14(13)12-3-1-2-4-19(12)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeySYWDTFVJZUMTHD-UHFFFAOYSA-N
XLogP4.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]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 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67653991) is 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1cc2c(cc1-c1ccc(F)c(C(F)(F)F)c1)OCO2.
What is the InChIKey of 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is SYWDTFVJZUMTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO4S/c21-16-6-5-11(7-15(16)20(22,23)24)13-8-17-18(29-10-28-17)9-14(13)12-3-1-2-4-19(12)30(25,26)27/h1-9H,10H2,(H2,25,26,27).
What are the key properties of 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 439.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67653991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).