1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine

C13H17N3O2S — CID 167743668

IUPAC1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine
SMILESCC(NCc1cccc(S(C)(=O)=O)c1)c1cnc[nH]1
InChIInChI=1S/C13H17N3O2S/c1-10(13-8-14-9-16-13)15-7-11-4-3-5-12(6-11)19(2,17)18/h3-6,8-10,15H,7H2,1-2H3,(H,14,16)
InChIKeyDJMOPSZGKDTVTD-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.66
Rot. Bonds5

About 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine

1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine (PubChem CID 167743668) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine
PubChem CID167743668
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine
SMILESCC(NCc1cccc(S(C)(=O)=O)c1)c1cnc[nH]1
InChIInChI=1S/C13H17N3O2S/c1-10(13-8-14-9-16-13)15-7-11-4-3-5-12(6-11)19(2,17)18/h3-6,8-10,15H,7H2,1-2H3,(H,14,16)
InChIKeyDJMOPSZGKDTVTD-UHFFFAOYSA-N
XLogP1.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine?
The IUPAC name of 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine (CID 167743668) is 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine is CC(NCc1cccc(S(C)(=O)=O)c1)c1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine?
The InChIKey is DJMOPSZGKDTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(13-8-14-9-16-13)15-7-11-4-3-5-12(6-11)19(2,17)18/h3-6,8-10,15H,7H2,1-2H3,(H,14,16).
What are the key properties of 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine?
1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine has a molecular weight of 279.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine is sourced from PubChem (CID 167743668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).