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

C20H20F3NO5S — CID 53318583

IUPAC(5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C20H20F3NO5S/c1-12(20(21,22)23)29-18-7-6-16(30(3,26)27)9-17(18)19(25)24-10-13-4-5-15(28-2)8-14(13)11-24/h4-9,12H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJTOKNMGNPHJFLY-LBPRGKRZSA-N
MW443.44 g/mol
LogP3.58
Rot. Bonds5

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

(5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 53318583) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID53318583
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name(5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C20H20F3NO5S/c1-12(20(21,22)23)29-18-7-6-16(30(3,26)27)9-17(18)19(25)24-10-13-4-5-15(28-2)8-14(13)11-24/h4-9,12H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJTOKNMGNPHJFLY-LBPRGKRZSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 53318583) is (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is COc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2.
What is the InChIKey of (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is JTOKNMGNPHJFLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-12(20(21,22)23)29-18-7-6-16(30(3,26)27)9-17(18)19(25)24-10-13-4-5-15(28-2)8-14(13)11-24/h4-9,12H,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 443.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 53318583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).