4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H15F2NO4S — CID 23451021

IUPAC4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1c(F)cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc1F
InChIInChI=1S/C20H15F2NO4S/c1-11-17(21)6-13(7-18(11)22)16-9-20-19(26-10-27-20)8-15(16)12-2-4-14(5-3-12)28(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25)
InChIKeyQJISYEKBYHYYIS-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.98
Rot. Bonds3

About 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23451021) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23451021
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1c(F)cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc1F
InChIInChI=1S/C20H15F2NO4S/c1-11-17(21)6-13(7-18(11)22)16-9-20-19(26-10-27-20)8-15(16)12-2-4-14(5-3-12)28(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25)
InChIKeyQJISYEKBYHYYIS-UHFFFAOYSA-N
XLogP3.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23451021) is 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1c(F)cc(-c2cc3c(cc2-c2ccc(S(N)(=O)=O)cc2)OCO3)cc1F.
What is the InChIKey of 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is QJISYEKBYHYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-11-17(21)6-13(7-18(11)22)16-9-20-19(26-10-27-20)8-15(16)12-2-4-14(5-3-12)28(23,24)25/h2-9H,10H2,1H3,(H2,23,24,25).
What are the key properties of 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 403.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-difluoro-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23451021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).