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

C16H17F3N2O3S2 — CID 18428677

IUPACN-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3S2/c1-25-15-6-4-12(8-13(15)16(17,18)19)24-14-5-3-11(7-10(14)9-20)21-26(2,22)23/h3-8,21H,9,20H2,1-2H3
InChIKeySUMPMZUWYLTJNN-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.05
Rot. Bonds6

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

N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide (PubChem CID 18428677) has the molecular formula C16H17F3N2O3S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
PubChem CID18428677
Molecular FormulaC16H17F3N2O3S2
Molecular Weight406.45 g/mol
Exact Mass406.06
IUPAC NameN-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3S2/c1-25-15-6-4-12(8-13(15)16(17,18)19)24-14-5-3-11(7-10(14)9-20)21-26(2,22)23/h3-8,21H,9,20H2,1-2H3
InChIKeySUMPMZUWYLTJNN-UHFFFAOYSA-N
XLogP4.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide (CID 18428677) is N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide is CSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN)cc1C(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
The InChIKey is SUMPMZUWYLTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2/c1-25-15-6-4-12(8-13(15)16(17,18)19)24-14-5-3-11(7-10(14)9-20)21-26(2,22)23/h3-8,21H,9,20H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide?
N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 18428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).