4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide

C23H22N2O6S — CID 54576946

IUPAC4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C23H22N2O6S/c1-29-20-10-9-18(15-5-8-19-16(11-15)12-25-23(19)26)21(22(20)30-2)31-13-14-3-6-17(7-4-14)32(24,27)28/h3-11H,12-13H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeyHGTZHZUGMODZIE-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.84
Rot. Bonds7

About 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide

4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide (PubChem CID 54576946) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
PubChem CID54576946
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C23H22N2O6S/c1-29-20-10-9-18(15-5-8-19-16(11-15)12-25-23(19)26)21(22(20)30-2)31-13-14-3-6-17(7-4-14)32(24,27)28/h3-11H,12-13H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeyHGTZHZUGMODZIE-UHFFFAOYSA-N
XLogP2.84
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The IUPAC name of 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide (CID 54576946) is 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC.
What is the InChIKey of 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The InChIKey is HGTZHZUGMODZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-29-20-10-9-18(15-5-8-19-16(11-15)12-25-23(19)26)21(22(20)30-2)31-13-14-3-6-17(7-4-14)32(24,27)28/h3-11H,12-13H2,1-2H3,(H,25,26)(H2,24,27,28).
What are the key properties of 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide has a molecular weight of 454.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide is sourced from PubChem (CID 54576946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).