2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide

C26H29FN2O2S — CID 118074247

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCC(C)(C)c1ccc(CCN2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C26H29FN2O2S/c1-26(2,3)22-7-4-19(5-8-22)14-15-29-17-20-6-13-25(16-21(20)18-29)32(30,31)28-24-11-9-23(27)10-12-24/h4-13,16,28H,14-15,17-18H2,1-3H3
InChIKeyDMFOIHXHPDSGEJ-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.48
Rot. Bonds6

About 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide

2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 118074247) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide
PubChem CID118074247
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCC(C)(C)c1ccc(CCN2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C26H29FN2O2S/c1-26(2,3)22-7-4-19(5-8-22)14-15-29-17-20-6-13-25(16-21(20)18-29)32(30,31)28-24-11-9-23(27)10-12-24/h4-13,16,28H,14-15,17-18H2,1-3H3
InChIKeyDMFOIHXHPDSGEJ-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide (CID 118074247) is 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide is CC(C)(C)c1ccc(CCN2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is DMFOIHXHPDSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-26(2,3)22-7-4-19(5-8-22)14-15-29-17-20-6-13-25(16-21(20)18-29)32(30,31)28-24-11-9-23(27)10-12-24/h4-13,16,28H,14-15,17-18H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide?
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 452.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 118074247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).