2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

C20H16FNO5S — CID 67653306

IUPAC2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1F
InChIInChI=1S/C20H16FNO5S/c1-25-17-8-12(6-7-16(17)21)14-9-18-19(27-11-26-18)10-15(14)13-4-2-3-5-20(13)28(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24)
InChIKeyBETCDAOPEBIFLU-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.54
Rot. Bonds4

About 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide

2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 67653306) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID67653306
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1F
InChIInChI=1S/C20H16FNO5S/c1-25-17-8-12(6-7-16(17)21)14-9-18-19(27-11-26-18)10-15(14)13-4-2-3-5-20(13)28(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24)
InChIKeyBETCDAOPEBIFLU-UHFFFAOYSA-N
XLogP3.54
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 67653306) is 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is COc1cc(-c2cc3c(cc2-c2ccccc2S(N)(=O)=O)OCO3)ccc1F.
What is the InChIKey of 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is BETCDAOPEBIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-25-17-8-12(6-7-16(17)21)14-9-18-19(27-11-26-18)10-15(14)13-4-2-3-5-20(13)28(22,23)24/h2-10H,11H2,1H3,(H2,22,23,24).
What are the key properties of 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 401.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67653306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).