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

C20H20F3NO4S — CID 53326451

IUPAC(4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C20H20F3NO4S/c1-12-5-4-6-14-10-24(11-17(12)14)19(25)16-9-15(29(3,26)27)7-8-18(16)28-13(2)20(21,22)23/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyRZTNZANVFQAZHA-ZDUSSCGKSA-N
MW427.44 g/mol
LogP3.88
Rot. Bonds4

About (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

(4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 53326451) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID53326451
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name(4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C20H20F3NO4S/c1-12-5-4-6-14-10-24(11-17(12)14)19(25)16-9-15(29(3,26)27)7-8-18(16)28-13(2)20(21,22)23/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyRZTNZANVFQAZHA-ZDUSSCGKSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 53326451) is (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is Cc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2.
What is the InChIKey of (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is RZTNZANVFQAZHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-12-5-4-6-14-10-24(11-17(12)14)19(25)16-9-15(29(3,26)27)7-8-18(16)28-13(2)20(21,22)23/h4-9,13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 427.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 53326451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).