2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine

C17H27NO2S — CID 64675399

IUPAC2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(CS(=O)(=O)C1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO2S/c1-13-9-10-15(11-14(13)2)17(18-3)12-21(19,20)16-7-5-4-6-8-16/h9-11,16-18H,4-8,12H2,1-3H3
InChIKeyCKJDDYTXGVYLGW-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.31
Rot. Bonds5

About 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine

2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine (PubChem CID 64675399) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine
PubChem CID64675399
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(CS(=O)(=O)C1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO2S/c1-13-9-10-15(11-14(13)2)17(18-3)12-21(19,20)16-7-5-4-6-8-16/h9-11,16-18H,4-8,12H2,1-3H3
InChIKeyCKJDDYTXGVYLGW-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine (CID 64675399) is 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine is CNC(CS(=O)(=O)C1CCCCC1)c1ccc(C)c(C)c1.
What is the InChIKey of 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine?
The InChIKey is CKJDDYTXGVYLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13-9-10-15(11-14(13)2)17(18-3)12-21(19,20)16-7-5-4-6-8-16/h9-11,16-18H,4-8,12H2,1-3H3.
What are the key properties of 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine?
2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonyl-1-(3,4-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 64675399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).