N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline

C12H15N3O2S — CID 62742178

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline
SMILESCc1ncc(CNc2cccc(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-4-3-5-12(6-10)18(2,16)17/h3-7,14H,8H2,1-2H3,(H,13,15)
InChIKeyLNIIDFWRAXLRSI-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.73
Rot. Bonds4

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline

N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline (PubChem CID 62742178) 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]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline
PubChem CID62742178
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline
SMILESCc1ncc(CNc2cccc(S(C)(=O)=O)c2)[nH]1
InChIInChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-4-3-5-12(6-10)18(2,16)17/h3-7,14H,8H2,1-2H3,(H,13,15)
InChIKeyLNIIDFWRAXLRSI-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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Related Compounds

N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline
CID 62741398
N-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenyl]methanesulfonamide
CID 62741428
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743456
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
3-bromo-2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 103818303
4-bromo-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62742136
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-(imidazol-1-ylmethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743654
N-[(2-methyl-1H-imidazol-5-yl)methyl]-9H-fluoren-2-amine
CID 62741958

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline (CID 62742178) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline is Cc1ncc(CNc2cccc(S(C)(=O)=O)c2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline?
The InChIKey is LNIIDFWRAXLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-13-7-11(15-9)8-14-10-4-3-5-12(6-10)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]-3-methylsulfonylaniline?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-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]-3-methylsulfonylaniline is sourced from PubChem (CID 62742178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).