2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline

C17H27NO2S — CID 43685145

IUPAC2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCc1ccc(S(C)(=O)=O)cc1NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H27NO2S/c1-12-8-14(11-17(3,4)10-12)18-16-9-15(21(5,19)20)7-6-13(16)2/h6-7,9,12,14,18H,8,10-11H2,1-5H3
InChIKeyZASGNIPAAFCJDX-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.03
Rot. Bonds3

About 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline

2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43685145) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43685145
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCc1ccc(S(C)(=O)=O)cc1NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H27NO2S/c1-12-8-14(11-17(3,4)10-12)18-16-9-15(21(5,19)20)7-6-13(16)2/h6-7,9,12,14,18H,8,10-11H2,1-5H3
InChIKeyZASGNIPAAFCJDX-UHFFFAOYSA-N
XLogP4.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43685145) is 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline is Cc1ccc(S(C)(=O)=O)cc1NC1CC(C)CC(C)(C)C1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is ZASGNIPAAFCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12-8-14(11-17(3,4)10-12)18-16-9-15(21(5,19)20)7-6-13(16)2/h6-7,9,12,14,18H,8,10-11H2,1-5H3.
What are the key properties of 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline?
2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline has a molecular weight of 309.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43685145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).