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

C19H22ClF3N2O4S — CID 159049336

IUPAC1-[(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
SMILESCS(=O)(=O)CC(c1ccc(CNC[C@H]2COc3cccnc3O2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C19H21F3N2O4S.ClH/c1-29(25,26)12-16(19(20,21)22)14-6-4-13(5-7-14)9-23-10-15-11-27-17-3-2-8-24-18(17)28-15;/h2-8,15-16,23H,9-12H2,1H3;1H/t15-,16?;/m0./s1
InChIKeyVLVJZIGJIVOYGW-VPVGQWTESA-N
MW466.91 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 159049336) has the molecular formula C19H22ClF3N2O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159049336
Molecular FormulaC19H22ClF3N2O4S
Molecular Weight466.91 g/mol
Exact Mass466.09
IUPAC Name1-[(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
SMILESCS(=O)(=O)CC(c1ccc(CNC[C@H]2COc3cccnc3O2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C19H21F3N2O4S.ClH/c1-29(25,26)12-16(19(20,21)22)14-6-4-13(5-7-14)9-23-10-15-11-27-17-3-2-8-24-18(17)28-15;/h2-8,15-16,23H,9-12H2,1H3;1H/t15-,16?;/m0./s1
InChIKeyVLVJZIGJIVOYGW-VPVGQWTESA-N
XLogP3.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417109
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
CID 22020969
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
CID 157278994
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;hydrochloride
CID 119032041
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione
CID 69255836
1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione
CID 69256990
1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)ethyl]-4,4-dimethylpiperidine-2,6-dione
CID 139626486
N-[(1R)-1-[4-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
CID 90142378
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 97244063
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
CID 140692403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CC(c1ccc(CNC[C@H]2COc3cccnc3O2)cc1)C(F)(F)F.Cl.
What is the InChIKey of 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?
The InChIKey is VLVJZIGJIVOYGW-VPVGQWTESA-N. The full InChI is InChI=1S/C19H21F3N2O4S.ClH/c1-29(25,26)12-16(19(20,21)22)14-6-4-13(5-7-14)9-23-10-15-11-27-17-3-2-8-24-18(17)28-15;/h2-8,15-16,23H,9-12H2,1H3;1H/t15-,16?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 466.91 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159049336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).