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

C24H26F3NO5S — CID 53322576

IUPAC[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H26F3NO5S/c1-15(24(25,26)27)33-22-9-8-19(34(2,30)31)12-20(22)23(29)28-13-17-7-6-16(11-18(17)14-28)21-5-3-4-10-32-21/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3/t15-,21?/m0/s1
InChIKeyNDZBXHIFLMZLMT-ZDGMYTEDSA-N
MW497.54 g/mol
LogP4.82
Rot. Bonds5

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

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 53322576) has the molecular formula C24H26F3NO5S and a molecular weight of 497.54 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID53322576
Molecular FormulaC24H26F3NO5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H26F3NO5S/c1-15(24(25,26)27)33-22-9-8-19(34(2,30)31)12-20(22)23(29)28-13-17-7-6-16(11-18(17)14-28)21-5-3-4-10-32-21/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3/t15-,21?/m0/s1
InChIKeyNDZBXHIFLMZLMT-ZDGMYTEDSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.82
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-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 53322576) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-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-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F.
What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is NDZBXHIFLMZLMT-ZDGMYTEDSA-N. The full InChI is InChI=1S/C24H26F3NO5S/c1-15(24(25,26)27)33-22-9-8-19(34(2,30)31)12-20(22)23(29)28-13-17-7-6-16(11-18(17)14-28)21-5-3-4-10-32-21/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3/t15-,21?/m0/s1.
What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone?
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 497.54 g/mol, XLogP of 4.82, 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-(oxan-2-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 53322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).