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

C20H13F4NO4S — CID 23451045

IUPAC4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C20H13F4NO4S/c21-17-6-3-12(7-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeyZRLJBQJMGMWEHG-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.55
Rot. Bonds3

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

4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451045) has the molecular formula C20H13F4NO4S and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451045
Molecular FormulaC20H13F4NO4S
Molecular Weight439.39 g/mol
Exact Mass439.05
IUPAC Name4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C20H13F4NO4S/c21-17-6-3-12(7-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27)
InChIKeyZRLJBQJMGMWEHG-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

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Related Compounds

2''-Benzo[1,3]dioxol-5-yl-4'',5''-difluoro-biphenyl-4-sulfonic acid amide
CID 10524370
4-(1,3-Benzodioxol-5-yl)benzenesulfonamide
CID 127025295
5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-[4,5-Difluoro-2-[4-(methylsulfonyl)phenyl]phenyl]-1,3-benzodioxole
CID 10500466
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
4-(2-Benzo[1,3]dioxol-5-yl-cyclopent-1-enyl)-benzenesulfonamide
CID 10665073
5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10761664
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4,5-difluorophenyl]benzenesulfonamide
CID 10787338
4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonamide
CID 11337592
5-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
CID 44394061
4-[2-(1,3-Benzodioxol-5-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394065
4-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394156

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451045) is 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)c(C(F)(F)F)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is ZRLJBQJMGMWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO4S/c21-17-6-3-12(7-16(17)20(22,23)24)15-9-19-18(28-10-29-19)8-14(15)11-1-4-13(5-2-11)30(25,26)27/h1-9H,10H2,(H2,25,26,27).
What are the key properties of 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[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 4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).