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

C19H18F3NO4S — CID 53326450

IUPAC1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4S/c1-12(19(20,21)22)27-17-8-7-15(28(2,25)26)9-16(17)18(24)23-10-13-5-3-4-6-14(13)11-23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyDREROUCGWXWKPP-LBPRGKRZSA-N
MW413.42 g/mol
LogP3.58
Rot. Bonds4

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

1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 53326450) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID53326450
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4S/c1-12(19(20,21)22)27-17-8-7-15(28(2,25)26)9-16(17)18(24)23-10-13-5-3-4-6-14(13)11-23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyDREROUCGWXWKPP-LBPRGKRZSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 53326450) is 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C1)C(F)(F)F.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is DREROUCGWXWKPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-12(19(20,21)22)27-17-8-7-15(28(2,25)26)9-16(17)18(24)23-10-13-5-3-4-6-14(13)11-23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 413.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 53326450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).