(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine

C12H19NO4S — CID 88980326

IUPAC(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](N)C([2H])([2H])S(C)(=O)=O)ccc1OC
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/i1D3,4D2,8D2
InChIKeyBXUJVINGXQGNFD-LEOVNPJCSA-N
MW280.40 g/mol
LogP1.14
Rot. Bonds7

About (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine

(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine (PubChem CID 88980326) has the molecular formula C12H19NO4S and a molecular weight of 280.40 g/mol. Its IUPAC name is (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine
PubChem CID88980326
Molecular FormulaC12H19NO4S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](N)C([2H])([2H])S(C)(=O)=O)ccc1OC
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/i1D3,4D2,8D2
InChIKeyBXUJVINGXQGNFD-LEOVNPJCSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine with MolForge

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Related Compounds

(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine
CID 88553869
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171210798
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine?
The IUPAC name of (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine (CID 88980326) is (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine.
What is the SMILES notation for (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine?
The canonical SMILES for (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine is [2H]C([2H])([2H])C([2H])([2H])Oc1cc([C@H](N)C([2H])([2H])S(C)(=O)=O)ccc1OC.
What is the InChIKey of (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine?
The InChIKey is BXUJVINGXQGNFD-LEOVNPJCSA-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/i1D3,4D2,8D2.
What are the key properties of (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine?
(1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine has a molecular weight of 280.40 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dideuterio-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 88980326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).