5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline

C15H17NO2S — CID 173185828

IUPAC5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C)cc2N)c1
InChIInChI=1S/C15H17NO2S/c1-11-4-3-5-14(8-11)19(17,18)10-13-7-6-12(2)9-15(13)16/h3-9H,10,16H2,1-2H3
InChIKeyGJNJPBIJHZDHJG-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.86
Rot. Bonds3

About 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline

5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline (PubChem CID 173185828) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
PubChem CID173185828
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C)cc2N)c1
InChIInChI=1S/C15H17NO2S/c1-11-4-3-5-14(8-11)19(17,18)10-13-7-6-12(2)9-15(13)16/h3-9H,10,16H2,1-2H3
InChIKeyGJNJPBIJHZDHJG-UHFFFAOYSA-N
XLogP2.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.86
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

3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
4-[(3-methylphenyl)sulfonylmethyl]phenol
CID 166449787
3-methylbenzenesulfonamide
CID 69347063
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 55053756
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline?
The IUPAC name of 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline (CID 173185828) is 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline is Cc1cccc(S(=O)(=O)Cc2ccc(C)cc2N)c1.
What is the InChIKey of 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline?
The InChIKey is GJNJPBIJHZDHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-4-3-5-14(8-11)19(17,18)10-13-7-6-12(2)9-15(13)16/h3-9H,10,16H2,1-2H3.
What are the key properties of 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline?
5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline has a molecular weight of 275.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 173185828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).