2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline

C16H19NO2S — CID 62495421

IUPAC2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
SMILESCc1ccc(S(=O)(=O)CCc2ccccc2N)cc1C
InChIInChI=1S/C16H19NO2S/c1-12-7-8-15(11-13(12)2)20(18,19)10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyKUWMFENCNMSVAS-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline

2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline (PubChem CID 62495421) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
PubChem CID62495421
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
SMILESCc1ccc(S(=O)(=O)CCc2ccccc2N)cc1C
InChIInChI=1S/C16H19NO2S/c1-12-7-8-15(11-13(12)2)20(18,19)10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyKUWMFENCNMSVAS-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.90
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

2-[2-(3-chlorophenyl)sulfonylethyl]aniline
CID 55101756
2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 55079206
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
4-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-pyrazole
CID 126828715
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
CID 56793096
4-benzylsulfonyl-2-methylaniline
CID 81182009
2-(2-butan-2-ylsulfonylethyl)aniline
CID 62496097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline (CID 62495421) is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline is Cc1ccc(S(=O)(=O)CCc2ccccc2N)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline?
The InChIKey is KUWMFENCNMSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-7-8-15(11-13(12)2)20(18,19)10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline?
2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline is sourced from PubChem (CID 62495421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).