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

C22H12F9NO4S — CID 23450977

IUPAC4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C22H12F9NO4S/c23-20(24,25)15-5-11(6-16(21(26,27)28)19(15)22(29,30)31)14-8-18-17(35-9-36-18)7-13(14)10-1-3-12(4-2-10)37(32,33)34/h1-8H,9H2,(H2,32,33,34)
InChIKeyAHPYSXPZPHMJCL-UHFFFAOYSA-N
MW557.39 g/mol
LogP6.45
Rot. Bonds3

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

4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23450977) has the molecular formula C22H12F9NO4S and a molecular weight of 557.39 g/mol. Its IUPAC name is 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23450977
Molecular FormulaC22H12F9NO4S
Molecular Weight557.39 g/mol
Exact Mass557.03
IUPAC Name4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C22H12F9NO4S/c23-20(24,25)15-5-11(6-16(21(26,27)28)19(15)22(29,30)31)14-8-18-17(35-9-36-18)7-13(14)10-1-3-12(4-2-10)37(32,33)34/h1-8H,9H2,(H2,32,33,34)
InChIKeyAHPYSXPZPHMJCL-UHFFFAOYSA-N
XLogP6.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.39
LogP ≤ 56.45
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-(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-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 44394206
4-[2-(3,4-Dimethoxyphenyl)-3,4-difluorophenyl]benzenesulfonamide
CID 44394286

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23450977) is 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is AHPYSXPZPHMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F9NO4S/c23-20(24,25)15-5-11(6-16(21(26,27)28)19(15)22(29,30)31)14-8-18-17(35-9-36-18)7-13(14)10-1-3-12(4-2-10)37(32,33)34/h1-8H,9H2,(H2,32,33,34).
What are the key properties of 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 557.39 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,4,5-tris(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23450977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).