(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine

C12H15N3O2S — CID 104942096

IUPAC(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-9(13)12-7-14-8-15(12)10-3-5-11(6-4-10)18(2,16)17/h3-9H,13H2,1-2H3/t9-/m0/s1
InChIKeyGPQBDTBALUXEET-VIFPVBQESA-N
MW265.34 g/mol
LogP1.30
Rot. Bonds3

About (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine

(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine (PubChem CID 104942096) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine
PubChem CID104942096
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-9(13)12-7-14-8-15(12)10-3-5-11(6-4-10)18(2,16)17/h3-9H,13H2,1-2H3/t9-/m0/s1
InChIKeyGPQBDTBALUXEET-VIFPVBQESA-N
XLogP1.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine (CID 104942096) is (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine is C[C@H](N)c1cncn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine?
The InChIKey is GPQBDTBALUXEET-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9(13)12-7-14-8-15(12)10-3-5-11(6-4-10)18(2,16)17/h3-9H,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine?
(1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine has a molecular weight of 265.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-methylsulfonylphenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 104942096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).