2,4-dimethyl-6-methylsulfonylaniline

C9H13NO2S — CID 23442810

IUPAC2,4-dimethyl-6-methylsulfonylaniline
SMILESCc1cc(C)c(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H13NO2S/c1-6-4-7(2)9(10)8(5-6)13(3,11)12/h4-5H,10H2,1-3H3
InChIKeyAECDUSFRSABCNG-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.29
Rot. Bonds1

About 2,4-dimethyl-6-methylsulfonylaniline

2,4-dimethyl-6-methylsulfonylaniline (PubChem CID 23442810) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2,4-dimethyl-6-methylsulfonylaniline.

Molecular Properties

Compound Name2,4-dimethyl-6-methylsulfonylaniline
PubChem CID23442810
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2,4-dimethyl-6-methylsulfonylaniline
SMILESCc1cc(C)c(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H13NO2S/c1-6-4-7(2)9(10)8(5-6)13(3,11)12/h4-5H,10H2,1-3H3
InChIKeyAECDUSFRSABCNG-UHFFFAOYSA-N
XLogP1.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.29
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

5-methyl-1,2,3-tris(methylsulfonyl)benzene
CID 91380016
cobalt;2,4,6-trimethylaniline
CID 159454360
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
3,5-dimethylaniline;2,4,6-trimethylaniline
CID 159725455
N,N-dideuterio-2,4,6-trimethylaniline
CID 138396120
1,5-dimethyl-2-(4-methylphenoxy)-3-methylsulfonylbenzene
CID 123756567
4,6-bis(methylsulfonyl)benzene-1,3-diamine
CID 177497967
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
(2-fluoro-4-methyl-6-methylsulfonylphenyl)methanamine
CID 118231632
2-fluoro-5-methyl-4-methylsulfonylaniline
CID 141321054

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-methylsulfonylaniline?
The IUPAC name of 2,4-dimethyl-6-methylsulfonylaniline (CID 23442810) is 2,4-dimethyl-6-methylsulfonylaniline.
What is the SMILES notation for 2,4-dimethyl-6-methylsulfonylaniline?
The canonical SMILES for 2,4-dimethyl-6-methylsulfonylaniline is Cc1cc(C)c(N)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,4-dimethyl-6-methylsulfonylaniline?
The InChIKey is AECDUSFRSABCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-4-7(2)9(10)8(5-6)13(3,11)12/h4-5H,10H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-methylsulfonylaniline?
2,4-dimethyl-6-methylsulfonylaniline has a molecular weight of 199.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-methylsulfonylaniline is sourced from PubChem (CID 23442810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).