5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine

C18H27N3O2S — CID 56665045

IUPAC5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine
SMILESCCCCCCCCNc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C18H27N3O2S/c1-3-4-5-6-7-8-13-19-18-20-14-17(21-18)15-9-11-16(12-10-15)24(2,22)23/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21)
InChIKeyLCHBBULZLHLHKH-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.25
Rot. Bonds10

About 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine

5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine (PubChem CID 56665045) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine
PubChem CID56665045
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine
SMILESCCCCCCCCNc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C18H27N3O2S/c1-3-4-5-6-7-8-13-19-18-20-14-17(21-18)15-9-11-16(12-10-15)24(2,22)23/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21)
InChIKeyLCHBBULZLHLHKH-UHFFFAOYSA-N
XLogP4.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine?
The IUPAC name of 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine (CID 56665045) is 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine is CCCCCCCCNc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine?
The InChIKey is LCHBBULZLHLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-4-5-6-7-8-13-19-18-20-14-17(21-18)15-9-11-16(12-10-15)24(2,22)23/h9-12,14H,3-8,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine?
5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine has a molecular weight of 349.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-N-octyl-1H-imidazol-2-amine is sourced from PubChem (CID 56665045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).