N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C19H25ClN2O4S — CID 118417109

IUPACN-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@H]2COc3ccccc3O2)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-14(21-26(2,22)23)16-9-7-15(8-10-16)11-20-12-17-13-24-18-5-3-4-6-19(18)25-17;/h3-10,14,17,20-21H,11-13H2,1-2H3;1H/t14-,17+;/m1./s1
InChIKeyPSYHJODXRZXIKW-CVLQQERVSA-N
MW412.94 g/mol
LogP2.65
Rot. Bonds7

About N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118417109) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118417109
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC NameN-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@H]2COc3ccccc3O2)cc1.Cl
InChIInChI=1S/C19H24N2O4S.ClH/c1-14(21-26(2,22)23)16-9-7-15(8-10-16)11-20-12-17-13-24-18-5-3-4-6-19(18)25-17;/h3-10,14,17,20-21H,11-13H2,1-2H3;1H/t14-,17+;/m1./s1
InChIKeyPSYHJODXRZXIKW-CVLQQERVSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[(1R)-1-[4-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
CID 90142378
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
CID 140692403
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
CID 43204652
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417096
1-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-N-[[4-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)phenyl]methyl]methanamine;hydrochloride
CID 159049336
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
CID 157278994

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118417109) is N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@H]2COc3ccccc3O2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is PSYHJODXRZXIKW-CVLQQERVSA-N. The full InChI is InChI=1S/C19H24N2O4S.ClH/c1-14(21-26(2,22)23)16-9-7-15(8-10-16)11-20-12-17-13-24-18-5-3-4-6-19(18)25-17;/h3-10,14,17,20-21H,11-13H2,1-2H3;1H/t14-,17+;/m1./s1.
What are the key properties of N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118417109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).