1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine

C13H16ClN3O2S — CID 43651719

IUPAC1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-20(18,19)6-5-11(15)13-16-8-12(17-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,15H2,1H3,(H,16,17)
InChIKeyLALFWQCMUTYUNI-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.16
Rot. Bonds5

About 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine

1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine (PubChem CID 43651719) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
PubChem CID43651719
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C13H16ClN3O2S/c1-20(18,19)6-5-11(15)13-16-8-12(17-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,15H2,1H3,(H,16,17)
InChIKeyLALFWQCMUTYUNI-UHFFFAOYSA-N
XLogP2.16
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine (CID 43651719) is 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1ncc(-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine?
The InChIKey is LALFWQCMUTYUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-20(18,19)6-5-11(15)13-16-8-12(17-13)9-3-2-4-10(14)7-9/h2-4,7-8,11H,5-6,15H2,1H3,(H,16,17).
What are the key properties of 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine?
1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine has a molecular weight of 313.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 43651719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).