(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine

C12H19NO4S — CID 88553869

IUPAC(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine
SMILES[2H]C([2H])([2H])Oc1ccc([C@]([2H])(N)CS(C)(=O)=O)cc1OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1/i1D3,2D3,4D2,10D
InChIKeyBXUJVINGXQGNFD-KORIABFOSA-N
MW282.41 g/mol
LogP1.14
Rot. Bonds8

About (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine

(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine (PubChem CID 88553869) has the molecular formula C12H19NO4S and a molecular weight of 282.41 g/mol. Its IUPAC name is (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine
PubChem CID88553869
Molecular FormulaC12H19NO4S
Molecular Weight282.41 g/mol
Exact Mass282.16
IUPAC Name(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine
SMILES[2H]C([2H])([2H])Oc1ccc([C@]([2H])(N)CS(C)(=O)=O)cc1OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1/i1D3,2D3,4D2,10D
InChIKeyBXUJVINGXQGNFD-KORIABFOSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine
CID 88980326
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105301180
N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 88553875
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
CID 159388969
acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane
CID 159172071
(2R)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
CID 140797805

Frequently Asked Questions

What is the IUPAC name of (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine (CID 88553869) is (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine is [2H]C([2H])([2H])Oc1ccc([C@]([2H])(N)CS(C)(=O)=O)cc1OC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine?
The InChIKey is BXUJVINGXQGNFD-KORIABFOSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1/i1D3,2D3,4D2,10D.
What are the key properties of (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine?
(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine has a molecular weight of 282.41 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine is sourced from PubChem (CID 88553869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).