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

C24H24N2O5S — CID 70170378

IUPAC4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCCc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C24H24N2O5S/c1-3-16-6-10-20(17-7-11-21-18(12-17)13-26-24(21)27)23(22(16)30-2)31-14-15-4-8-19(9-5-15)32(25,28)29/h4-12H,3,13-14H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyHRSSICQRNLYKHD-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.39
Rot. Bonds7

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

4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide (PubChem CID 70170378) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
PubChem CID70170378
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCCc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C24H24N2O5S/c1-3-16-6-10-20(17-7-11-21-18(12-17)13-26-24(21)27)23(22(16)30-2)31-14-15-4-8-19(9-5-15)32(25,28)29/h4-12H,3,13-14H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyHRSSICQRNLYKHD-UHFFFAOYSA-N
XLogP3.39
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide (CID 70170378) is 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide is CCc1ccc(-c2ccc3c(c2)CNC3=O)c(OCc2ccc(S(N)(=O)=O)cc2)c1OC.
What is the InChIKey of 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
The InChIKey is HRSSICQRNLYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-16-6-10-20(17-7-11-21-18(12-17)13-26-24(21)27)23(22(16)30-2)31-14-15-4-8-19(9-5-15)32(25,28)29/h4-12H,3,13-14H2,1-2H3,(H,26,27)(H2,25,28,29).
What are the key properties of 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide?
4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide has a molecular weight of 452.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethyl-2-methoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]benzenesulfonamide is sourced from PubChem (CID 70170378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).