N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C21H29ClN2O4S — CID 118711152

IUPACN-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1.Cl
InChIInChI=1S/C21H28N2O4S.ClH/c1-16(23-28(2,24)25)18-10-8-17(9-11-18)12-22-13-20-14-27-21(15-26-20)19-6-4-3-5-7-19;/h3-11,16,20-23H,12-15H2,1-2H3;1H/t16-,20-,21-;/m1./s1
InChIKeyUQEAUPNWJPYWBB-GPCMIKKWSA-N
MW440.99 g/mol
LogP2.96
Rot. Bonds8

About N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118711152) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118711152
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC NameN-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1.Cl
InChIInChI=1S/C21H28N2O4S.ClH/c1-16(23-28(2,24)25)18-10-8-17(9-11-18)12-22-13-20-14-27-21(15-26-20)19-6-4-3-5-7-19;/h3-11,16,20-23H,12-15H2,1-2H3;1H/t16-,20-,21-;/m1./s1
InChIKeyUQEAUPNWJPYWBB-GPCMIKKWSA-N
XLogP2.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118711152) is N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is UQEAUPNWJPYWBB-GPCMIKKWSA-N. The full InChI is InChI=1S/C21H28N2O4S.ClH/c1-16(23-28(2,24)25)18-10-8-17(9-11-18)12-22-13-20-14-27-21(15-26-20)19-6-4-3-5-7-19;/h3-11,16,20-23H,12-15H2,1-2H3;1H/t16-,20-,21-;/m1./s1.
What are the key properties of N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 440.99 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118711152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).