4-(1-methoxyethyl)-2-methylsulfonylaniline

C10H15NO3S — CID 134456021

IUPAC4-(1-methoxyethyl)-2-methylsulfonylaniline
SMILESCOC(C)c1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H15NO3S/c1-7(14-2)8-4-5-9(11)10(6-8)15(3,12)13/h4-7H,11H2,1-3H3
InChIKeyLBRCTZBVMVIQTC-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.38
Rot. Bonds3

About 4-(1-methoxyethyl)-2-methylsulfonylaniline

4-(1-methoxyethyl)-2-methylsulfonylaniline (PubChem CID 134456021) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-(1-methoxyethyl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-(1-methoxyethyl)-2-methylsulfonylaniline
PubChem CID134456021
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name4-(1-methoxyethyl)-2-methylsulfonylaniline
SMILESCOC(C)c1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H15NO3S/c1-7(14-2)8-4-5-9(11)10(6-8)15(3,12)13/h4-7H,11H2,1-3H3
InChIKeyLBRCTZBVMVIQTC-UHFFFAOYSA-N
XLogP1.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)-2-methylsulfonylaniline?
The IUPAC name of 4-(1-methoxyethyl)-2-methylsulfonylaniline (CID 134456021) is 4-(1-methoxyethyl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-(1-methoxyethyl)-2-methylsulfonylaniline?
The canonical SMILES for 4-(1-methoxyethyl)-2-methylsulfonylaniline is COC(C)c1ccc(N)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-(1-methoxyethyl)-2-methylsulfonylaniline?
The InChIKey is LBRCTZBVMVIQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7(14-2)8-4-5-9(11)10(6-8)15(3,12)13/h4-7H,11H2,1-3H3.
What are the key properties of 4-(1-methoxyethyl)-2-methylsulfonylaniline?
4-(1-methoxyethyl)-2-methylsulfonylaniline has a molecular weight of 229.30 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)-2-methylsulfonylaniline is sourced from PubChem (CID 134456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).