4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline

C11H13N3O2S — CID 166047876

IUPAC4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline
SMILESCc1ncc(-c2ccc(N)c(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C11H13N3O2S/c1-7-13-6-10(14-7)8-3-4-9(12)11(5-8)17(2,15)16/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyGKAPJURQQXALMY-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.37
Rot. Bonds2

About 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline

4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline (PubChem CID 166047876) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline
PubChem CID166047876
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline
SMILESCc1ncc(-c2ccc(N)c(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C11H13N3O2S/c1-7-13-6-10(14-7)8-3-4-9(12)11(5-8)17(2,15)16/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyGKAPJURQQXALMY-UHFFFAOYSA-N
XLogP1.37
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline?
The IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline (CID 166047876) is 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline is Cc1ncc(-c2ccc(N)c(S(C)(=O)=O)c2)[nH]1.
What is the InChIKey of 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline?
The InChIKey is GKAPJURQQXALMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-13-6-10(14-7)8-3-4-9(12)11(5-8)17(2,15)16/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline?
4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline has a molecular weight of 251.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-imidazol-5-yl)-2-methylsulfonylaniline is sourced from PubChem (CID 166047876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).