2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline

C17H21NO2S — CID 43786959

IUPAC2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccccc2S(C)(=O)=O)cc1C
InChIInChI=1S/C17H21NO2S/c1-12-9-14(3)15(10-13(12)2)11-18-16-7-5-6-8-17(16)21(4,19)20/h5-10,18H,11H2,1-4H3
InChIKeyJOWZAUUMRJVMOP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.63
Rot. Bonds4

About 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline

2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (PubChem CID 43786959) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
PubChem CID43786959
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccccc2S(C)(=O)=O)cc1C
InChIInChI=1S/C17H21NO2S/c1-12-9-14(3)15(10-13(12)2)11-18-16-7-5-6-8-17(16)21(4,19)20/h5-10,18H,11H2,1-4H3
InChIKeyJOWZAUUMRJVMOP-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474218
2-propan-2-yl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43759441
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107630419
2-[2-[(2,4,5-trimethylphenyl)methylamino]phenyl]acetamide
CID 43789637
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline
CID 122157309
N-[(6-methyl-3-pyridinyl)methyl]-2-methylsulfonylaniline
CID 55142270
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The IUPAC name of 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline (CID 43786959) is 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The canonical SMILES for 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2ccccc2S(C)(=O)=O)cc1C.
What is the InChIKey of 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
The InChIKey is JOWZAUUMRJVMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-9-14(3)15(10-13(12)2)11-18-16-7-5-6-8-17(16)21(4,19)20/h5-10,18H,11H2,1-4H3.
What are the key properties of 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline?
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 43786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).