(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

C12H19NO4S — CID 90049002

IUPAC(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILES[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1
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/i10D
InChIKeyBXUJVINGXQGNFD-NOKLIFDOSA-N
MW274.36 g/mol
LogP1.14
Rot. Bonds6

About (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (PubChem CID 90049002) has the molecular formula C12H19NO4S and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
PubChem CID90049002
Molecular FormulaC12H19NO4S
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
SMILES[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1
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/i10D
InChIKeyBXUJVINGXQGNFD-NOKLIFDOSA-N
XLogP1.14
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(1S)-1-deuterio-2-methylsulfonyl-1-[3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)phenyl]ethanamine
CID 88553869
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
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-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)ethyl]methanesulfonamide
CID 66838352
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766

Frequently Asked Questions

What is the IUPAC name of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The IUPAC name of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine (CID 90049002) is (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The canonical SMILES for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is [2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.
What is the InChIKey of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
The InChIKey is BXUJVINGXQGNFD-NOKLIFDOSA-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/i10D.
What are the key properties of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine?
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine has a molecular weight of 274.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 90049002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).