N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C21H26ClF3N2O3S — CID 91937931

IUPACN-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CN2CCOC(c3cccc(C(F)(F)F)c3)C2)cc1.Cl
InChIInChI=1S/C21H25F3N2O3S.ClH/c1-15(25-30(2,27)28)17-8-6-16(7-9-17)13-26-10-11-29-20(14-26)18-4-3-5-19(12-18)21(22,23)24;/h3-9,12,15,20,25H,10-11,13-14H2,1-2H3;1H/t15-,20?;/m1./s1
InChIKeyROKTZZKTYDKPKY-SMRSSTSJSA-N
MW478.96 g/mol
LogP4.31
Rot. Bonds6

About N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 91937931) has the molecular formula C21H26ClF3N2O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID91937931
Molecular FormulaC21H26ClF3N2O3S
Molecular Weight478.96 g/mol
Exact Mass478.13
IUPAC NameN-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CN2CCOC(c3cccc(C(F)(F)F)c3)C2)cc1.Cl
InChIInChI=1S/C21H25F3N2O3S.ClH/c1-15(25-30(2,27)28)17-8-6-16(7-9-17)13-26-10-11-29-20(14-26)18-4-3-5-19(12-18)21(22,23)24;/h3-9,12,15,20,25H,10-11,13-14H2,1-2H3;1H/t15-,20?;/m1./s1
InChIKeyROKTZZKTYDKPKY-SMRSSTSJSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 91937931) is N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCOC(c3cccc(C(F)(F)F)c3)C2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is ROKTZZKTYDKPKY-SMRSSTSJSA-N. The full InChI is InChI=1S/C21H25F3N2O3S.ClH/c1-15(25-30(2,27)28)17-8-6-16(7-9-17)13-26-10-11-29-20(14-26)18-4-3-5-19(12-18)21(22,23)24;/h3-9,12,15,20,25H,10-11,13-14H2,1-2H3;1H/t15-,20?;/m1./s1.
What are the key properties of N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 478.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 91937931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).