2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline

C16H19NO2S — CID 81193184

IUPAC2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2cc(C)ccc2C)c(N)c1
InChIInChI=1S/C16H19NO2S/c1-11-4-6-13(3)14(8-11)10-20(18,19)16-7-5-12(2)9-15(16)17/h4-9H,10,17H2,1-3H3
InChIKeyKEEUGDGZSMVYMK-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.17
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline

2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline (PubChem CID 81193184) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
PubChem CID81193184
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2cc(C)ccc2C)c(N)c1
InChIInChI=1S/C16H19NO2S/c1-11-4-6-13(3)14(8-11)10-20(18,19)16-7-5-12(2)9-15(16)17/h4-9H,10,17H2,1-3H3
InChIKeyKEEUGDGZSMVYMK-UHFFFAOYSA-N
XLogP3.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173
1-(2-amino-4-methylphenyl)sulfonylpropan-2-ol
CID 107889485
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline (CID 81193184) is 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline is Cc1ccc(S(=O)(=O)Cc2cc(C)ccc2C)c(N)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline?
The InChIKey is KEEUGDGZSMVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-4-6-13(3)14(8-11)10-20(18,19)16-7-5-12(2)9-15(16)17/h4-9H,10,17H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline?
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline is sourced from PubChem (CID 81193184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).