N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride

C19H27Cl2N3O3S — CID 140692403

IUPACN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3O3S.2ClH/c1-14(22-26(2,23)24)16-9-7-15(8-10-16)11-20-12-17-13-25-19-6-4-3-5-18(19)21-17;;/h3-10,14,17,20-22H,11-13H2,1-2H3;2*1H/t14-,17?;;/m1../s1
InChIKeyDPZJUVIMGVGWDB-XYZFRVFISA-N
MW448.42 g/mol
LogP3.10
Rot. Bonds7

About N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride

N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride (PubChem CID 140692403) has the molecular formula C19H27Cl2N3O3S and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
PubChem CID140692403
Molecular FormulaC19H27Cl2N3O3S
Molecular Weight448.42 g/mol
Exact Mass447.12
IUPAC NameN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3O3S.2ClH/c1-14(22-26(2,23)24)16-9-7-15(8-10-16)11-20-12-17-13-25-19-6-4-3-5-18(19)21-17;;/h3-10,14,17,20-22H,11-13H2,1-2H3;2*1H/t14-,17?;;/m1../s1
InChIKeyDPZJUVIMGVGWDB-XYZFRVFISA-N
XLogP3.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride with MolForge

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Related Compounds

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(3R)-3-benzyl-3,4-dihydro-2H-1,4-benzoxazine
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CID 123168932
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
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3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 102567383
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
N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417111
N-[(1R)-1-(4-formylphenyl)ethyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride (CID 140692403) is N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl.Cl.
What is the InChIKey of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride?
The InChIKey is DPZJUVIMGVGWDB-XYZFRVFISA-N. The full InChI is InChI=1S/C19H25N3O3S.2ClH/c1-14(22-26(2,23)24)16-9-7-15(8-10-16)11-20-12-17-13-25-19-6-4-3-5-18(19)21-17;;/h3-10,14,17,20-22H,11-13H2,1-2H3;2*1H/t14-,17?;;/m1../s1.
What are the key properties of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride?
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride has a molecular weight of 448.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 140692403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).