3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline

C18H19N3O2S — CID 82558722

IUPAC3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
SMILESCS(=O)(=O)c1ccccc1Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C18H19N3O2S/c1-24(22,23)17-8-3-2-6-15(17)13-21-10-9-20-18(21)12-14-5-4-7-16(19)11-14/h2-11H,12-13,19H2,1H3
InChIKeyYRVGCQSMRFLQBH-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.51
Rot. Bonds5

About 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline

3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline (PubChem CID 82558722) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
PubChem CID82558722
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
SMILESCS(=O)(=O)c1ccccc1Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C18H19N3O2S/c1-24(22,23)17-8-3-2-6-15(17)13-21-10-9-20-18(21)12-14-5-4-7-16(19)11-14/h2-11H,12-13,19H2,1H3
InChIKeyYRVGCQSMRFLQBH-UHFFFAOYSA-N
XLogP2.51
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
3-[2-[(2-methylsulfonylphenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558131
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558720
N-methyl-2-[2-[(2-methylsulfonylphenyl)methyl]imidazol-1-yl]acetamide
CID 82558127
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558402
2-(4-bromophenyl)-1-[(2-methylsulfonylphenyl)methyl]imidazole
CID 82562212
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557938
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline (CID 82558722) is 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline is CS(=O)(=O)c1ccccc1Cn1ccnc1Cc1cccc(N)c1.
What is the InChIKey of 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline?
The InChIKey is YRVGCQSMRFLQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-24(22,23)17-8-3-2-6-15(17)13-21-10-9-20-18(21)12-14-5-4-7-16(19)11-14/h2-11H,12-13,19H2,1H3.
What are the key properties of 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline?
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline has a molecular weight of 341.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).