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

C22H20F6N2O5S — CID 129205197

IUPAC(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H20F6N2O5S/c1-3-36(34,35)16-8-9-17-13(10-16)11-30(12(2)31)18(17)19(32)29-15-6-4-14(5-7-15)20(33,21(23,24)25)22(26,27)28/h4-10,18,33H,3,11H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyWUZNZQZEJJUMBN-SFHVURJKSA-N
MW538.47 g/mol
LogP3.83
Rot. Bonds5

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

(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205197) has the molecular formula C22H20F6N2O5S and a molecular weight of 538.47 g/mol. Its IUPAC name is (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205197
Molecular FormulaC22H20F6N2O5S
Molecular Weight538.47 g/mol
Exact Mass538.10
IUPAC Name(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H20F6N2O5S/c1-3-36(34,35)16-8-9-17-13(10-16)11-30(12(2)31)18(17)19(32)29-15-6-4-14(5-7-15)20(33,21(23,24)25)22(26,27)28/h4-10,18,33H,3,11H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyWUZNZQZEJJUMBN-SFHVURJKSA-N
XLogP3.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-0284
CID 129205086
ROR agonist-1
CID 138454290
(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide
CID 162678561
2-(4-ethylsulfonylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 118395885
US10988445, Example 203
CID 129205089
US10988445, Example 901
CID 129205093
US10988445, Example 103
CID 129205095
US10988445, Example 110
CID 129205125
US10988445, Example 101
CID 129205142
US10988445, Example 601
CID 129205148
US10988445, Example 404
CID 129205157
US10988445, Example 407
CID 129205159

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129205197) is (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is WUZNZQZEJJUMBN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F6N2O5S/c1-3-36(34,35)16-8-9-17-13(10-16)11-30(12(2)31)18(17)19(32)29-15-6-4-14(5-7-15)20(33,21(23,24)25)22(26,27)28/h4-10,18,33H,3,11H2,1-2H3,(H,29,32)/t18-/m0/s1.
What are the key properties of (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
(1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-acetyl-5-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).