4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide

C21H19FN2O6S2 — CID 1442161

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19FN2O6S2/c22-17-4-1-15(2-5-17)12-23-31(25,26)18-6-8-19(9-7-18)32(27,28)24-13-16-3-10-20-21(11-16)30-14-29-20/h1-11,23-24H,12-14H2
InChIKeyYJIHLDPCVGDIKN-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.51
Rot. Bonds8

About 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 1442161) has the molecular formula C21H19FN2O6S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
PubChem CID1442161
Molecular FormulaC21H19FN2O6S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19FN2O6S2/c22-17-4-1-15(2-5-17)12-23-31(25,26)18-6-8-19(9-7-18)32(27,28)24-13-16-3-10-20-21(11-16)30-14-29-20/h1-11,23-24H,12-14H2
InChIKeyYJIHLDPCVGDIKN-UHFFFAOYSA-N
XLogP2.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide (CID 1442161) is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide is O=S(=O)(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is YJIHLDPCVGDIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S2/c22-17-4-1-15(2-5-17)12-23-31(25,26)18-6-8-19(9-7-18)32(27,28)24-13-16-3-10-20-21(11-16)30-14-29-20/h1-11,23-24H,12-14H2.
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 478.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1442161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).