N-(4-chlorocyclohexyl)-4-methylsulfonylaniline

C13H18ClNO2S — CID 65027643

IUPACN-(4-chlorocyclohexyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NC2CCC(Cl)CC2)cc1
InChIInChI=1S/C13H18ClNO2S/c1-18(16,17)13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5H2,1H3
InChIKeyAAZKZANGWFXDSE-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.05
Rot. Bonds3

About N-(4-chlorocyclohexyl)-4-methylsulfonylaniline

N-(4-chlorocyclohexyl)-4-methylsulfonylaniline (PubChem CID 65027643) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-4-methylsulfonylaniline
PubChem CID65027643
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-(4-chlorocyclohexyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NC2CCC(Cl)CC2)cc1
InChIInChI=1S/C13H18ClNO2S/c1-18(16,17)13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5H2,1H3
InChIKeyAAZKZANGWFXDSE-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-4-methylsulfonylaniline?
The IUPAC name of N-(4-chlorocyclohexyl)-4-methylsulfonylaniline (CID 65027643) is N-(4-chlorocyclohexyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(4-chlorocyclohexyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(4-chlorocyclohexyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NC2CCC(Cl)CC2)cc1.
What is the InChIKey of N-(4-chlorocyclohexyl)-4-methylsulfonylaniline?
The InChIKey is AAZKZANGWFXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-18(16,17)13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h6-11,15H,2-5H2,1H3.
What are the key properties of N-(4-chlorocyclohexyl)-4-methylsulfonylaniline?
N-(4-chlorocyclohexyl)-4-methylsulfonylaniline has a molecular weight of 287.81 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-4-methylsulfonylaniline is sourced from PubChem (CID 65027643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).