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

C20H16FNO5S — CID 23217336

IUPACN-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)ccc1F
InChIInChI=1S/C20H16FNO5S/c1-25-18-9-13(7-8-16(18)21)15-10-19-20(27-12-26-19)11-17(15)22-28(23,24)14-5-3-2-4-6-14/h2-11,22H,12H2,1H3
InChIKeyRMDFOQMYKBUQPA-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.03
Rot. Bonds5

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

N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217336) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217336
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC NameN-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCOc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)ccc1F
InChIInChI=1S/C20H16FNO5S/c1-25-18-9-13(7-8-16(18)21)15-10-19-20(27-12-26-19)11-17(15)22-28(23,24)14-5-3-2-4-6-14/h2-11,22H,12H2,1H3
InChIKeyRMDFOQMYKBUQPA-UHFFFAOYSA-N
XLogP4.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217336) is N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is COc1cc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2)OCO3)ccc1F.
What is the InChIKey of N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is RMDFOQMYKBUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-25-18-9-13(7-8-16(18)21)15-10-19-20(27-12-26-19)11-17(15)22-28(23,24)14-5-3-2-4-6-14/h2-11,22H,12H2,1H3.
What are the key properties of N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 401.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluoro-3-methoxyphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).