N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline

C15H23NO2S — CID 63996716

IUPACN-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline
SMILESCC1CCC(Nc2ccccc2S(C)(=O)=O)C(C)C1
InChIInChI=1S/C15H23NO2S/c1-11-8-9-13(12(2)10-11)16-14-6-4-5-7-15(14)19(3,17)18/h4-7,11-13,16H,8-10H2,1-3H3
InChIKeyZXMYLCBZPVZNMU-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.33
Rot. Bonds3

About N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline

N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline (PubChem CID 63996716) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline
PubChem CID63996716
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline
SMILESCC1CCC(Nc2ccccc2S(C)(=O)=O)C(C)C1
InChIInChI=1S/C15H23NO2S/c1-11-8-9-13(12(2)10-11)16-14-6-4-5-7-15(14)19(3,17)18/h4-7,11-13,16H,8-10H2,1-3H3
InChIKeyZXMYLCBZPVZNMU-UHFFFAOYSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline?
The IUPAC name of N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline (CID 63996716) is N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline.
What is the SMILES notation for N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline?
The canonical SMILES for N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline is CC1CCC(Nc2ccccc2S(C)(=O)=O)C(C)C1.
What is the InChIKey of N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline?
The InChIKey is ZXMYLCBZPVZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-8-9-13(12(2)10-11)16-14-6-4-5-7-15(14)19(3,17)18/h4-7,11-13,16H,8-10H2,1-3H3.
What are the key properties of N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline?
N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline has a molecular weight of 281.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline is sourced from PubChem (CID 63996716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).