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

C21H22F3NO4S2 — CID 11511205

IUPAC(5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCCSc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C21H22F3NO4S2/c1-4-30-16-6-5-14-11-25(12-15(14)9-16)20(26)18-10-17(31(3,27)28)7-8-19(18)29-13(2)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCLQVMZDHOLVTOZ-ZDUSSCGKSA-N
MW473.54 g/mol
LogP4.69
Rot. Bonds6

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

(5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 11511205) has the molecular formula C21H22F3NO4S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID11511205
Molecular FormulaC21H22F3NO4S2
Molecular Weight473.54 g/mol
Exact Mass473.09
IUPAC Name(5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCCSc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C21H22F3NO4S2/c1-4-30-16-6-5-14-11-25(12-15(14)9-16)20(26)18-10-17(31(3,27)28)7-8-19(18)29-13(2)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3/t13-/m0/s1
InChIKeyCLQVMZDHOLVTOZ-ZDUSSCGKSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 11511205) is (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is CCSc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2.
What is the InChIKey of (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is CLQVMZDHOLVTOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3NO4S2/c1-4-30-16-6-5-14-11-25(12-15(14)9-16)20(26)18-10-17(31(3,27)28)7-8-19(18)29-13(2)21(22,23)24/h5-10,13H,4,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 473.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 11511205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).