N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline

C16H25NO2S — CID 129374172

IUPACN-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline
SMILESC[C@@H]1CC[C@@H](Nc2cccc(CS(C)(=O)=O)c2)[C@H](C)C1
InChIInChI=1S/C16H25NO2S/c1-12-7-8-16(13(2)9-12)17-15-6-4-5-14(10-15)11-20(3,18)19/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyMOPWWKGZBFXLRV-XJKCOSOUSA-N
MW295.45 g/mol
LogP3.47
Rot. Bonds4

About N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline

N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline (PubChem CID 129374172) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline
PubChem CID129374172
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline
SMILESC[C@@H]1CC[C@@H](Nc2cccc(CS(C)(=O)=O)c2)[C@H](C)C1
InChIInChI=1S/C16H25NO2S/c1-12-7-8-16(13(2)9-12)17-15-6-4-5-14(10-15)11-20(3,18)19/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyMOPWWKGZBFXLRV-XJKCOSOUSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline (CID 129374172) is N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline is C[C@@H]1CC[C@@H](Nc2cccc(CS(C)(=O)=O)c2)[C@H](C)C1.
What is the InChIKey of N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline?
The InChIKey is MOPWWKGZBFXLRV-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-7-8-16(13(2)9-12)17-15-6-4-5-14(10-15)11-20(3,18)19/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3/t12-,13-,16-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline?
N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline has a molecular weight of 295.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 129374172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).