5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide

C24H22F6N2O6S — CID 129205125

IUPAC5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F6N2O6S/c1-2-39(36,37)16-7-8-17-13(11-16)12-32(21(34)18-9-10-38-18)19(17)20(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18-19,35H,2,9-10,12H2,1H3,(H,31,33)
InChIKeyIZUSAUVLJFVZBH-UHFFFAOYSA-N
MW580.50 g/mol
LogP3.60
Rot. Bonds6

About 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide

5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205125) has the molecular formula C24H22F6N2O6S and a molecular weight of 580.50 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205125
Molecular FormulaC24H22F6N2O6S
Molecular Weight580.50 g/mol
Exact Mass580.11
IUPAC Name5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H22F6N2O6S/c1-2-39(36,37)16-7-8-17-13(11-16)12-32(21(34)18-9-10-38-18)19(17)20(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18-19,35H,2,9-10,12H2,1H3,(H,31,33)
InChIKeyIZUSAUVLJFVZBH-UHFFFAOYSA-N
XLogP3.60
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide with MolForge

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Related Compounds

Azd-0284
CID 129205086
ROR agonist-1
CID 138454290
US10988445, Example 203
CID 129205089
US10988445, Example 901
CID 129205093
US10988445, Example 103
CID 129205095
US10988445, Example 101
CID 129205142
US10988445, Example 601
CID 129205148
US10988445, Example 404
CID 129205157
US10988445, Example 407
CID 129205159
US10988445, Example 702
CID 129205164
US10988445, Example 500
CID 129205172
US10988445, Example 453
CID 129205182

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide (CID 129205125) is 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide is CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is IZUSAUVLJFVZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O6S/c1-2-39(36,37)16-7-8-17-13(11-16)12-32(21(34)18-9-10-38-18)19(17)20(33)31-15-5-3-14(4-6-15)22(35,23(25,26)27)24(28,29)30/h3-8,11,18-19,35H,2,9-10,12H2,1H3,(H,31,33).
What are the key properties of 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 580.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxetane-2-carbonyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).