2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

C15H15N3O2S — CID 62067932

IUPAC2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1N
InChIInChI=1S/C15H15N3O2S/c1-9-3-4-10(7-12(9)16)15-17-13-6-5-11(21(2,19)20)8-14(13)18-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyLOPSNGIXJMUDLF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.52
Rot. Bonds2

About 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (PubChem CID 62067932) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
PubChem CID62067932
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1N
InChIInChI=1S/C15H15N3O2S/c1-9-3-4-10(7-12(9)16)15-17-13-6-5-11(21(2,19)20)8-14(13)18-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyLOPSNGIXJMUDLF-UHFFFAOYSA-N
XLogP2.52
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.52
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 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (CID 62067932) is 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is Cc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1N.
What is the InChIKey of 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is LOPSNGIXJMUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-3-4-10(7-12(9)16)15-17-13-6-5-11(21(2,19)20)8-14(13)18-15/h3-8H,16H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 301.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 62067932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).