2-(2-cyclopropylethyl)-4-methylsulfonylaniline

C12H17NO2S — CID 130271243

IUPAC2-(2-cyclopropylethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N)c(CCC2CC2)c1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)11-6-7-12(13)10(8-11)5-4-9-2-3-9/h6-9H,2-5,13H2,1H3
InChIKeyLQBRMAXTBYBACX-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.01
Rot. Bonds4

About 2-(2-cyclopropylethyl)-4-methylsulfonylaniline

2-(2-cyclopropylethyl)-4-methylsulfonylaniline (PubChem CID 130271243) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-cyclopropylethyl)-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-(2-cyclopropylethyl)-4-methylsulfonylaniline
PubChem CID130271243
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(2-cyclopropylethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N)c(CCC2CC2)c1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)11-6-7-12(13)10(8-11)5-4-9-2-3-9/h6-9H,2-5,13H2,1H3
InChIKeyLQBRMAXTBYBACX-UHFFFAOYSA-N
XLogP2.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethyl)-4-methylsulfonylaniline?
The IUPAC name of 2-(2-cyclopropylethyl)-4-methylsulfonylaniline (CID 130271243) is 2-(2-cyclopropylethyl)-4-methylsulfonylaniline.
What is the SMILES notation for 2-(2-cyclopropylethyl)-4-methylsulfonylaniline?
The canonical SMILES for 2-(2-cyclopropylethyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(N)c(CCC2CC2)c1.
What is the InChIKey of 2-(2-cyclopropylethyl)-4-methylsulfonylaniline?
The InChIKey is LQBRMAXTBYBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16(14,15)11-6-7-12(13)10(8-11)5-4-9-2-3-9/h6-9H,2-5,13H2,1H3.
What are the key properties of 2-(2-cyclopropylethyl)-4-methylsulfonylaniline?
2-(2-cyclopropylethyl)-4-methylsulfonylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethyl)-4-methylsulfonylaniline is sourced from PubChem (CID 130271243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).