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

C20H13F4NO4S — CID 23217217

IUPACN-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C20H13F4NO4S/c21-16-8-12(6-7-15(16)20(22,23)24)14-9-18-19(29-11-28-18)10-17(14)25-30(26,27)13-4-2-1-3-5-13/h1-10,25H,11H2
InChIKeyDBZPHAVGUHFHCY-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.04
Rot. Bonds4

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

N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217217) has the molecular formula C20H13F4NO4S and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217217
Molecular FormulaC20H13F4NO4S
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC NameN-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)c(F)c1)OCO2)c1ccccc1
InChIInChI=1S/C20H13F4NO4S/c21-16-8-12(6-7-15(16)20(22,23)24)14-9-18-19(29-11-28-18)10-17(14)25-30(26,27)13-4-2-1-3-5-13/h1-10,25H,11H2
InChIKeyDBZPHAVGUHFHCY-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217217) is N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1ccc(C(F)(F)F)c(F)c1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is DBZPHAVGUHFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO4S/c21-16-8-12(6-7-15(16)20(22,23)24)14-9-18-19(29-11-28-18)10-17(14)25-30(26,27)13-4-2-1-3-5-13/h1-10,25H,11H2.
What are the key properties of N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 439.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).