imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane

C25H25F3N2O4S2 — CID 168802521

IUPACimino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H25F3N2O4S2/c1-35(29,31)22-8-3-17(4-9-22)16-34-23-10-5-18(11-24(23)36(2,32)33)13-30-14-19-6-7-21(25(26,27)28)12-20(19)15-30/h3-12,29H,13-16H2,1-2H3
InChIKeyXBGCXJOMRBPJRB-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.24
Rot. Bonds7

About imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane

imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane (PubChem CID 168802521) has the molecular formula C25H25F3N2O4S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane
PubChem CID168802521
Molecular FormulaC25H25F3N2O4S2
Molecular Weight538.61 g/mol
Exact Mass538.12
IUPAC Nameimino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H25F3N2O4S2/c1-35(29,31)22-8-3-17(4-9-22)16-34-23-10-5-18(11-24(23)36(2,32)33)13-30-14-19-6-7-21(25(26,27)28)12-20(19)15-30/h3-12,29H,13-16H2,1-2H3
InChIKeyXBGCXJOMRBPJRB-UHFFFAOYSA-N
XLogP5.24
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane (CID 168802521) is imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane?
The InChIKey is XBGCXJOMRBPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S2/c1-35(29,31)22-8-3-17(4-9-22)16-34-23-10-5-18(11-24(23)36(2,32)33)13-30-14-19-6-7-21(25(26,27)28)12-20(19)15-30/h3-12,29H,13-16H2,1-2H3.
What are the key properties of imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane?
imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane has a molecular weight of 538.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 168802521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).