N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline

C15H22ClNO2S — CID 65028605

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline
SMILESCC1CCCC(CCl)(Nc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-6-5-9-15(10-12,11-16)17-13-7-3-4-8-14(13)20(2,18)19/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyAEANWOGXDLZSIT-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.69
Rot. Bonds4

About N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline

N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline (PubChem CID 65028605) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline
PubChem CID65028605
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline
SMILESCC1CCCC(CCl)(Nc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-6-5-9-15(10-12,11-16)17-13-7-3-4-8-14(13)20(2,18)19/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyAEANWOGXDLZSIT-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline (CID 65028605) is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline is CC1CCCC(CCl)(Nc2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline?
The InChIKey is AEANWOGXDLZSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-6-5-9-15(10-12,11-16)17-13-7-3-4-8-14(13)20(2,18)19/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3.
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline?
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline has a molecular weight of 315.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methylsulfonylaniline is sourced from PubChem (CID 65028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).