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

C17H19F3N2O3S2 — CID 18428708

IUPACN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2CN(C)C)cc1
InChIInChI=1S/C17H19F3N2O3S2/c1-22(2)11-12-10-13(21-27(23,24)17(18,19)20)4-9-16(12)25-14-5-7-15(26-3)8-6-14/h4-10,21H,11H2,1-3H3
InChIKeyRZAHRNKMCAWOMI-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.52
Rot. Bonds7

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

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 18428708) has the molecular formula C17H19F3N2O3S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID18428708
Molecular FormulaC17H19F3N2O3S2
Molecular Weight420.48 g/mol
Exact Mass420.08
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2CN(C)C)cc1
InChIInChI=1S/C17H19F3N2O3S2/c1-22(2)11-12-10-13(21-27(23,24)17(18,19)20)4-9-16(12)25-14-5-7-15(26-3)8-6-14/h4-10,21H,11H2,1-3H3
InChIKeyRZAHRNKMCAWOMI-UHFFFAOYSA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 18428708) is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide is CSc1ccc(Oc2ccc(NS(=O)(=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-trifluoromethanesulfonamide?
The InChIKey is RZAHRNKMCAWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3S2/c1-22(2)11-12-10-13(21-27(23,24)17(18,19)20)4-9-16(12)25-14-5-7-15(26-3)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-trifluoromethanesulfonamide?
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 420.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 18428708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).