[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone

C23H20F3NO4S2 — CID 11656191

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3cccs3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H20F3NO4S2/c1-14(23(24,25)26)31-20-8-7-18(33(2,29)30)11-19(20)22(28)27-12-16-6-5-15(10-17(16)13-27)21-4-3-9-32-21/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1
InChIKeyWHLLOKUPJGBJKA-AWEZNQCLSA-N
MW495.54 g/mol
LogP5.30
Rot. Bonds5

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 11656191) has the molecular formula C23H20F3NO4S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID11656191
Molecular FormulaC23H20F3NO4S2
Molecular Weight495.54 g/mol
Exact Mass495.08
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3cccs3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H20F3NO4S2/c1-14(23(24,25)26)31-20-8-7-18(33(2,29)30)11-19(20)22(28)27-12-16-6-5-15(10-17(16)13-27)21-4-3-9-32-21/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1
InChIKeyWHLLOKUPJGBJKA-AWEZNQCLSA-N
XLogP5.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone (CID 11656191) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3cccs3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is WHLLOKUPJGBJKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3NO4S2/c1-14(23(24,25)26)31-20-8-7-18(33(2,29)30)11-19(20)22(28)27-12-16-6-5-15(10-17(16)13-27)21-4-3-9-32-21/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 495.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 11656191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).