N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline

C16H24ClNO2S — CID 63388274

IUPACN-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1N(CCCl)C1CCCCC1
InChIInChI=1S/C16H24ClNO2S/c1-2-21(19,20)16-11-7-6-10-15(16)18(13-12-17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyGRKZVGRRPAEUCD-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.86
Rot. Bonds6

About N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline

N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline (PubChem CID 63388274) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
PubChem CID63388274
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1N(CCCl)C1CCCCC1
InChIInChI=1S/C16H24ClNO2S/c1-2-21(19,20)16-11-7-6-10-15(16)18(13-12-17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyGRKZVGRRPAEUCD-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclohexyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63765668
N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
CID 102871385
N'-cyclopropyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63759021
N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
CID 102871484
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
CID 80669660
N'-cyclohexyl-N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 60870635
N-(2-ethylsulfonylphenyl)-N-propylpyrrolidin-3-amine
CID 63304180
N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline
CID 63392102
2-[3-aminopropyl(cyclobutyl)amino]benzenesulfonamide
CID 102874536
2-[2-aminoethyl(cyclobutyl)amino]-N-propylbenzenesulfonamide
CID 102874822
2-[N-cyclobutyl-2-(difluoromethylsulfonyl)anilino]ethanol
CID 102868971
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
CID 63388693

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline (CID 63388274) is N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1N(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline?
The InChIKey is GRKZVGRRPAEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-21(19,20)16-11-7-6-10-15(16)18(13-12-17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline?
N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline has a molecular weight of 329.89 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline is sourced from PubChem (CID 63388274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).