N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide

C17H19F3N2O2S2 — CID 142087975

IUPACN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide
SMILESCSc1ccc(Oc2ccc(NS(=O)C(F)(F)F)cc2CN(C)C)cc1
InChIInChI=1S/C17H19F3N2O2S2/c1-22(2)11-12-10-13(21-26(23)17(18,19)20)4-9-16(12)24-14-5-7-15(25-3)8-6-14/h4-10,21H,11H2,1-3H3
InChIKeyLDEVGJUFZWSALO-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.86
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide (PubChem CID 142087975) has the molecular formula C17H19F3N2O2S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide
PubChem CID142087975
Molecular FormulaC17H19F3N2O2S2
Molecular Weight404.48 g/mol
Exact Mass404.08
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide
SMILESCSc1ccc(Oc2ccc(NS(=O)C(F)(F)F)cc2CN(C)C)cc1
InChIInChI=1S/C17H19F3N2O2S2/c1-22(2)11-12-10-13(21-26(23)17(18,19)20)4-9-16(12)24-14-5-7-15(25-3)8-6-14/h4-10,21H,11H2,1-3H3
InChIKeyLDEVGJUFZWSALO-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide (CID 142087975) is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide is CSc1ccc(Oc2ccc(NS(=O)C(F)(F)F)cc2CN(C)C)cc1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide?
The InChIKey is LDEVGJUFZWSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S2/c1-22(2)11-12-10-13(21-26(23)17(18,19)20)4-9-16(12)24-14-5-7-15(25-3)8-6-14/h4-10,21H,11H2,1-3H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide?
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide has a molecular weight of 404.48 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 142087975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).