3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)

C35H39F9N4O8S5 — CID 159544925

IUPAC3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
SMILESCSc1ccc(Oc2ccc(N)cc2CN(C)C)cc1.CSc1ccc(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2CN(C)C)cc1.FC(F)(F)C(F)(F)F.O=S=O.O=S=O
InChIInChI=1S/C17H19F3N2O3S2.C16H20N2OS.C2F6.2O2S/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;1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14;3-1(4,5)2(6,7)8;2*1-3-2/h4-10,21H,11H2,1-3H3;4-10H,11,17H2,1-3H3;;;
InChIKeyMERHOJWUHHPABD-UHFFFAOYSA-N
MW975.03 g/mol
LogP9.14
Rot. Bonds12

About 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)

3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide) (PubChem CID 159544925) has the molecular formula C35H39F9N4O8S5 and a molecular weight of 975.03 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide).

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
PubChem CID159544925
Molecular FormulaC35H39F9N4O8S5
Molecular Weight975.03 g/mol
Exact Mass974.12
IUPAC Name3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
SMILESCSc1ccc(Oc2ccc(N)cc2CN(C)C)cc1.CSc1ccc(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2CN(C)C)cc1.FC(F)(F)C(F)(F)F.O=S=O.O=S=O
InChIInChI=1S/C17H19F3N2O3S2.C16H20N2OS.C2F6.2O2S/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;1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14;3-1(4,5)2(6,7)8;2*1-3-2/h4-10,21H,11H2,1-3H3;4-10H,11,17H2,1-3H3;;;
InChIKeyMERHOJWUHHPABD-UHFFFAOYSA-N
XLogP9.14
TPSA165.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.03
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide) (CID 159544925) is 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide).
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide) is CSc1ccc(Oc2ccc(N)cc2CN(C)C)cc1.CSc1ccc(Oc2ccc(NS(=O)(=O)C(F)(F)F)cc2CN(C)C)cc1.FC(F)(F)C(F)(F)F.O=S=O.O=S=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)?
The InChIKey is MERHOJWUHHPABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3S2.C16H20N2OS.C2F6.2O2S/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;1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14;3-1(4,5)2(6,7)8;2*1-3-2/h4-10,21H,11H2,1-3H3;4-10H,11,17H2,1-3H3;;;.
What are the key properties of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)?
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide) has a molecular weight of 975.03 g/mol, XLogP of 9.14, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide) is sourced from PubChem (CID 159544925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).