N-(2-methylsulfonylethyl)-3-propan-2-ylaniline

C12H19NO2S — CID 60719750

IUPACN-(2-methylsulfonylethyl)-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-10(2)11-5-4-6-12(9-11)13-7-8-16(3,14)15/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyUGUDZOUXEJHYLG-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.27
Rot. Bonds5

About N-(2-methylsulfonylethyl)-3-propan-2-ylaniline

N-(2-methylsulfonylethyl)-3-propan-2-ylaniline (PubChem CID 60719750) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-3-propan-2-ylaniline
PubChem CID60719750
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-(2-methylsulfonylethyl)-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO2S/c1-10(2)11-5-4-6-12(9-11)13-7-8-16(3,14)15/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyUGUDZOUXEJHYLG-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-3-propan-2-ylaniline?
The IUPAC name of N-(2-methylsulfonylethyl)-3-propan-2-ylaniline (CID 60719750) is N-(2-methylsulfonylethyl)-3-propan-2-ylaniline.
What is the SMILES notation for N-(2-methylsulfonylethyl)-3-propan-2-ylaniline?
The canonical SMILES for N-(2-methylsulfonylethyl)-3-propan-2-ylaniline is CC(C)c1cccc(NCCS(C)(=O)=O)c1.
What is the InChIKey of N-(2-methylsulfonylethyl)-3-propan-2-ylaniline?
The InChIKey is UGUDZOUXEJHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10(2)11-5-4-6-12(9-11)13-7-8-16(3,14)15/h4-6,9-10,13H,7-8H2,1-3H3.
What are the key properties of N-(2-methylsulfonylethyl)-3-propan-2-ylaniline?
N-(2-methylsulfonylethyl)-3-propan-2-ylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-3-propan-2-ylaniline is sourced from PubChem (CID 60719750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).