2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile

C20H17F3N2O4S — CID 53317462

IUPAC2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F
InChIInChI=1S/C20H17F3N2O4S/c1-12(20(21,22)23)29-18-7-6-15(30(2,27)28)8-16(18)19(26)25-10-14-5-3-4-13(9-24)17(14)11-25/h3-8,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyKZTUEUOKPCKYBS-LBPRGKRZSA-N
MW438.43 g/mol
LogP3.45
Rot. Bonds4

About 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile

2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile (PubChem CID 53317462) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile
PubChem CID53317462
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F
InChIInChI=1S/C20H17F3N2O4S/c1-12(20(21,22)23)29-18-7-6-15(30(2,27)28)8-16(18)19(26)25-10-14-5-3-4-13(9-24)17(14)11-25/h3-8,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyKZTUEUOKPCKYBS-LBPRGKRZSA-N
XLogP3.45
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile?
The IUPAC name of 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile (CID 53317462) is 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile.
What is the SMILES notation for 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile?
The canonical SMILES for 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F.
What is the InChIKey of 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile?
The InChIKey is KZTUEUOKPCKYBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12(20(21,22)23)29-18-7-6-15(30(2,27)28)8-16(18)19(26)25-10-14-5-3-4-13(9-24)17(14)11-25/h3-8,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile?
2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile has a molecular weight of 438.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-1,3-dihydroisoindole-4-carbonitrile is sourced from PubChem (CID 53317462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).