4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide

C23H19FN2O5S — CID 2228283

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O5S/c24-17-7-9-18(10-8-17)31-14-13-25-32(29,30)19-11-5-16(6-12-19)15-26-22(27)20-3-1-2-4-21(20)23(26)28/h1-12,25H,13-15H2
InChIKeyMRLWZDRGPSTLAB-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.98
Rot. Bonds8

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide (PubChem CID 2228283) has the molecular formula C23H19FN2O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
PubChem CID2228283
Molecular FormulaC23H19FN2O5S
Molecular Weight454.48 g/mol
Exact Mass454.10
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O5S/c24-17-7-9-18(10-8-17)31-14-13-25-32(29,30)19-11-5-16(6-12-19)15-26-22(27)20-3-1-2-4-21(20)23(26)28/h1-12,25H,13-15H2
InChIKeyMRLWZDRGPSTLAB-UHFFFAOYSA-N
XLogP2.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide (CID 2228283) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide is O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide?
The InChIKey is MRLWZDRGPSTLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5S/c24-17-7-9-18(10-8-17)31-14-13-25-32(29,30)19-11-5-16(6-12-19)15-26-22(27)20-3-1-2-4-21(20)23(26)28/h1-12,25H,13-15H2.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide has a molecular weight of 454.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 2228283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).