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'}

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Related Compounds

N-[1-(aminomethyl)-3-methylcyclohexyl]-2-ethylsulfonylaniline
CID 63760412
2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
CID 79845618
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-fluoroaniline
CID 65376483
1-(chloromethyl)-3-methyl-N-(2-phenylethyl)cyclohexan-1-amine
CID 65030361
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylpyridin-2-amine
CID 65028763
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,5-difluorobenzenesulfonamide
CID 65032875
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2-hydroxyphenyl)acetamide
CID 114303922
N-[1-(chloromethyl)-3-methylcyclohexyl]pyrimidin-4-amine
CID 65028660
N-[1-(chloromethyl)-3-methylcyclohexyl]-5-fluoropyridin-2-amine
CID 65028300
N-[1-(chloromethyl)-3-methylcyclohexyl]-6-(trifluoromethyl)pyridin-2-amine
CID 65028454
2-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527401
3-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527798

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).