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

C19H26ClN3O3S — CID 118711150

IUPACN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/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;1H/t14-,17?;/m1./s1
InChIKeyMPUVBOQLDZYXFI-JOZUQTIUSA-N
MW411.96 g/mol
LogP2.68
Rot. Bonds7

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

N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118711150) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118711150
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl
InChIInChI=1S/C19H25N3O3S.ClH/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;1H/t14-,17?;/m1./s1
InChIKeyMPUVBOQLDZYXFI-JOZUQTIUSA-N
XLogP2.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.68
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;hydrochloride with MolForge

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Related Compounds

1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
rel-N-[4-Methoxy-3-[[[(2R,3R)-2-phenyl-3-piperidinyl]amino]methyl]phenyl]-N-methyl-methanesulfonamide
CID 10363809
N-[4-(4-Phenyl-piperazin-2-ylmethoxy)-phenyl]-methanesulfonamide
CID 14998851
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)(phenyl)methanesulfonamide
CID 44431616
(E)-1-(2-methoxyphenyl)-4-(styrylsulfonyl)piperazine
CID 1417541
N-(4-ethylbenzyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 3238531
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 3239238
2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
4-Methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 22518914
N-(3-ethylphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22518934
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethyl}benzenesulfonamide
CID 23604899
N-(3-Dibenzylamino-2-ethoxy-phenyl)-methanesulfonamide
CID 44310397

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;hydrochloride?
The IUPAC name of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118711150) is N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is C[C@@H](NS(C)(=O)=O)c1ccc(CNCC2COc3ccccc3N2)cc1.Cl.
What is the InChIKey of N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is MPUVBOQLDZYXFI-JOZUQTIUSA-N. The full InChI is InChI=1S/C19H25N3O3S.ClH/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;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;hydrochloride?
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 2.68, 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;hydrochloride is sourced from PubChem (CID 118711150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).