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

C12H15N3O2S — CID 62741398

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline
SMILESCc1ncc(CNc2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,14H,8H2,1-2H3,(H,13,15)
InChIKeyBJPKMCMKXYMLBF-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.73
Rot. Bonds4

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

N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline (PubChem CID 62741398) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline
PubChem CID62741398
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline
SMILESCc1ncc(CNc2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,14H,8H2,1-2H3,(H,13,15)
InChIKeyBJPKMCMKXYMLBF-UHFFFAOYSA-N
XLogP1.73
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline (CID 62741398) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline is Cc1ncc(CNc2ccc(S(C)(=O)=O)cc2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline?
The InChIKey is BJPKMCMKXYMLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-3-5-12(6-4-10)18(2,16)17/h3-7,14H,8H2,1-2H3,(H,13,15).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline has a molecular weight of 265.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 62741398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).