N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline

C17H25NO2S — CID 99832522

IUPACN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline
SMILESCC1=CCC[C@H](C)[C@@H]1CNc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C17H25NO2S/c1-13-7-6-8-14(2)16(13)11-18-17-10-5-4-9-15(17)12-21(3,19)20/h4-5,7,9-10,14,16,18H,6,8,11-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyJQBLVDPOGLBTLI-GOEBONIOSA-N
MW307.46 g/mol
LogP3.64
Rot. Bonds5

About N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline

N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline (PubChem CID 99832522) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline
PubChem CID99832522
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline
SMILESCC1=CCC[C@H](C)[C@@H]1CNc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C17H25NO2S/c1-13-7-6-8-14(2)16(13)11-18-17-10-5-4-9-15(17)12-21(3,19)20/h4-5,7,9-10,14,16,18H,6,8,11-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyJQBLVDPOGLBTLI-GOEBONIOSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline (CID 99832522) is N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline is CC1=CCC[C@H](C)[C@@H]1CNc1ccccc1CS(C)(=O)=O.
What is the InChIKey of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline?
The InChIKey is JQBLVDPOGLBTLI-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-7-6-8-14(2)16(13)11-18-17-10-5-4-9-15(17)12-21(3,19)20/h4-5,7,9-10,14,16,18H,6,8,11-12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline?
N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline has a molecular weight of 307.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 99832522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).