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

C23H24F3NO5S — CID 11720003

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H24F3NO5S/c1-14(23(24,25)26)32-21-6-5-19(33(2,29)30)10-20(21)22(28)27-11-16-4-3-15(9-18(16)12-27)17-7-8-31-13-17/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3/t14-,17?/m0/s1
InChIKeyGUCLULHJCYXBTN-MBIQTGHCSA-N
MW483.51 g/mol
LogP4.08
Rot. Bonds5

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11720003) has the molecular formula C23H24F3NO5S and a molecular weight of 483.51 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11720003
Molecular FormulaC23H24F3NO5S
Molecular Weight483.51 g/mol
Exact Mass483.13
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOC3)cc2C1)C(F)(F)F
InChIInChI=1S/C23H24F3NO5S/c1-14(23(24,25)26)32-21-6-5-19(33(2,29)30)10-20(21)22(28)27-11-16-4-3-15(9-18(16)12-27)17-7-8-31-13-17/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3/t14-,17?/m0/s1
InChIKeyGUCLULHJCYXBTN-MBIQTGHCSA-N
XLogP4.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.08
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-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 11720003) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-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-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOC3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is GUCLULHJCYXBTN-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H24F3NO5S/c1-14(23(24,25)26)32-21-6-5-19(33(2,29)30)10-20(21)22(28)27-11-16-4-3-15(9-18(16)12-27)17-7-8-31-13-17/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 483.51 g/mol, XLogP of 4.08, 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-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11720003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).