N-methyl-3-methylsulfonylaniline

C8H11NO2S — CID 11074093

IUPACN-methyl-3-methylsulfonylaniline
SMILESCNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO2S/c1-9-7-4-3-5-8(6-7)12(2,10)11/h3-6,9H,1-2H3
InChIKeyCYSBKMAGWFJGLN-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.13
Rot. Bonds2

About N-methyl-3-methylsulfonylaniline

N-methyl-3-methylsulfonylaniline (PubChem CID 11074093) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is N-methyl-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-3-methylsulfonylaniline
PubChem CID11074093
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC NameN-methyl-3-methylsulfonylaniline
SMILESCNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO2S/c1-9-7-4-3-5-8(6-7)12(2,10)11/h3-6,9H,1-2H3
InChIKeyCYSBKMAGWFJGLN-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonylaniline?
The IUPAC name of N-methyl-3-methylsulfonylaniline (CID 11074093) is N-methyl-3-methylsulfonylaniline.
What is the SMILES notation for N-methyl-3-methylsulfonylaniline?
The canonical SMILES for N-methyl-3-methylsulfonylaniline is CNc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-methyl-3-methylsulfonylaniline?
The InChIKey is CYSBKMAGWFJGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-9-7-4-3-5-8(6-7)12(2,10)11/h3-6,9H,1-2H3.
What are the key properties of N-methyl-3-methylsulfonylaniline?
N-methyl-3-methylsulfonylaniline has a molecular weight of 185.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonylaniline is sourced from PubChem (CID 11074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).