(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

C15H22Cl2N2O3S — CID 119275772

IUPAC(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C15H21ClN2O3S.ClH/c1-22-7-3-12(17)15(19)18-4-2-10-8-11(16)14-13(9-10)20-5-6-21-14;/h8-9,12H,2-7,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyDUUGYMUMKDEXBV-YDALLXLXSA-N
MW381.33 g/mol
LogP2.27
Rot. Bonds7

About (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119275772) has the molecular formula C15H22Cl2N2O3S and a molecular weight of 381.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119275772
Molecular FormulaC15H22Cl2N2O3S
Molecular Weight381.33 g/mol
Exact Mass380.07
IUPAC Name(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C15H21ClN2O3S.ClH/c1-22-7-3-12(17)15(19)18-4-2-10-8-11(16)14-13(9-10)20-5-6-21-14;/h8-9,12H,2-7,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyDUUGYMUMKDEXBV-YDALLXLXSA-N
XLogP2.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
(2S)-2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119309915
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119296429
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119275772) is (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is DUUGYMUMKDEXBV-YDALLXLXSA-N. The full InChI is InChI=1S/C15H21ClN2O3S.ClH/c1-22-7-3-12(17)15(19)18-4-2-10-8-11(16)14-13(9-10)20-5-6-21-14;/h8-9,12H,2-7,17H2,1H3,(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 381.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119275772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).