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

C21H18FNO4S — CID 18930781

IUPAC4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(C)c1F
InChIInChI=1S/C21H18FNO4S/c1-12-7-15(8-13(2)21(12)22)18-10-20-19(26-11-27-20)9-17(18)14-3-5-16(6-4-14)28(23,24)25/h3-10H,11H2,1-2H3,(H2,23,24,25)
InChIKeyAWUSPRYMZYBETM-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.15
Rot. Bonds3

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

4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 18930781) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID18930781
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(C)c1F
InChIInChI=1S/C21H18FNO4S/c1-12-7-15(8-13(2)21(12)22)18-10-20-19(26-11-27-20)9-17(18)14-3-5-16(6-4-14)28(23,24)25/h3-10H,11H2,1-2H3,(H2,23,24,25)
InChIKeyAWUSPRYMZYBETM-UHFFFAOYSA-N
XLogP4.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.15
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-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
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
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
5-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzo[1,3]dioxole
CID 10712340
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
3-Fluoro-4-methoxy-[1,1'';2'',1'''']terphenyl-4''''-sulfonic acid amide
CID 10808251

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 18930781) is 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc(C)c1F.
What is the InChIKey of 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is AWUSPRYMZYBETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-12-7-15(8-13(2)21(12)22)18-10-20-19(26-11-27-20)9-17(18)14-3-5-16(6-4-14)28(23,24)25/h3-10H,11H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-(4-fluoro-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 399.44 g/mol, XLogP of 4.15, 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-3,5-dimethylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 18930781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).