N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide

C16H17F3N2O3S — CID 18428659

IUPACN-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S/c1-20-10-11-9-13(21-25(2,22)23)5-8-15(11)24-14-6-3-12(4-7-14)16(17,18)19/h3-9,20-21H,10H2,1-2H3
InChIKeyKBYIILJRAFXUPI-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.59
Rot. Bonds6

About N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide

N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide (PubChem CID 18428659) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
PubChem CID18428659
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC NameN-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S/c1-20-10-11-9-13(21-25(2,22)23)5-8-15(11)24-14-6-3-12(4-7-14)16(17,18)19/h3-9,20-21H,10H2,1-2H3
InChIKeyKBYIILJRAFXUPI-UHFFFAOYSA-N
XLogP3.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rel-N-[4-Methoxy-3-[[[(2R,3R)-2-phenyl-3-piperidinyl]amino]methyl]phenyl]-N-methyl-methanesulfonamide
CID 10363809
N-(3-((dimethylamino)methyl)-4-(4-(trifluoromethyl)phenoxy)phenyl)methanesulfonamide
CID 10110820
N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 18428690
N-[4-(2,4-difluorophenoxy)-3-[4-(ethylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72548735
N-[4-(4-chloro-2-methylphenoxy)-3-(methylaminomethyl)phenyl]methanesulfonamide
CID 44455590
N-(3-((dimethylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 44579444
N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 44579445
N-(4-(3-fluoro-4-(methylthio)phenoxy)-3-((methylamino)methyl)phenyl)methanesulfonamide
CID 44579446
US10023592, Example 100
CID 72375018
4-[4-[[(4-Fluorophenyl)methyl-(2-methylpropyl)sulfamoyl]amino]phenoxy]-1-methylsulfonylpiperidine
CID 85470417
US10023592, Example 447
CID 118021499
US10023592, Example 102
CID 118021564

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide (CID 18428659) is N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide is CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The InChIKey is KBYIILJRAFXUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-20-10-11-9-13(21-25(2,22)23)5-8-15(11)24-14-6-3-12(4-7-14)16(17,18)19/h3-9,20-21H,10H2,1-2H3.
What are the key properties of N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide has a molecular weight of 374.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 18428659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).