N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C17H19F3N2O5S — CID 71748011

IUPACN-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCOc1ccc(OC)c(COc2cc(N)ccc2N(C)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O5S/c1-22(28(23,24)17(18,19)20)14-6-4-12(21)9-16(14)27-10-11-8-13(25-2)5-7-15(11)26-3/h4-9H,10,21H2,1-3H3
InChIKeyJTYNPEWKYZOZFK-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.15
Rot. Bonds7

About N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 71748011) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID71748011
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC NameN-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCOc1ccc(OC)c(COc2cc(N)ccc2N(C)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O5S/c1-22(28(23,24)17(18,19)20)14-6-4-12(21)9-16(14)27-10-11-8-13(25-2)5-7-15(11)26-3/h4-9H,10,21H2,1-3H3
InChIKeyJTYNPEWKYZOZFK-UHFFFAOYSA-N
XLogP3.15
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 71747642
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 71747643
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-fluoroaniline
CID 65322224
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
CID 43247179
N-(5-amino-2-phenoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 71470709
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
3-[(3,5-dimethylphenoxy)methyl]-4-methoxyaniline
CID 43247193
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 71748011) is N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is COc1ccc(OC)c(COc2cc(N)ccc2N(C)S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is JTYNPEWKYZOZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c1-22(28(23,24)17(18,19)20)14-6-4-12(21)9-16(14)27-10-11-8-13(25-2)5-7-15(11)26-3/h4-9H,10,21H2,1-3H3.
What are the key properties of N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 420.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 71748011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).