trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine

C16H21N3O2S — CID 154566008

IUPACtrans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(-c2nccn2[C@@H]2CCC[C@@H](N)C2)cc1
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)15-7-5-12(6-8-15)16-18-9-10-19(16)14-4-2-3-13(17)11-14/h5-10,13-14H,2-4,11,17H2,1H3/t13-,14-/m1/s1
InChIKeyFHXDKAFESFRVRY-ZIAGYGMSSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds3

About trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine

trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine (PubChem CID 154566008) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
PubChem CID154566008
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametrans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(-c2nccn2[C@@H]2CCC[C@@H](N)C2)cc1
InChIInChI=1S/C16H21N3O2S/c1-22(20,21)15-7-5-12(6-8-15)16-18-9-10-19(16)14-4-2-3-13(17)11-14/h5-10,13-14H,2-4,11,17H2,1H3/t13-,14-/m1/s1
InChIKeyFHXDKAFESFRVRY-ZIAGYGMSSA-N
XLogP2.40
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-2-methylsulfonylimidazole
CID 130635620
1-cyclohexyl-2-methylsulfonylimidazole
CID 82128342
cis-(1S,3R)-3-[2-(4-butylphenyl)imidazol-1-yl]cyclohexan-1-ol;formic acid
CID 154919518
2-(3-iodophenyl)-1-(3-methylcyclohexyl)imidazole
CID 79787135
4-[1-[(2R,4R)-1,2-dimethylpiperidin-4-yl]imidazol-2-yl]phenol
CID 155493826
trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine
CID 139415753
2-(4-methylsulfonylphenyl)-1-(2-phenoxyethyl)imidazole
CID 56871314
[(1S,3R)-3-[2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl]cyclohexyl]methanol
CID 154823973
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22661016
3-amino-N-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 63042501
N,N-diethyl-2-[2-(4-methylsulfonylphenyl)imidazol-1-yl]ethanamine
CID 56739287
1-cyclobutyl-2-(1-methylpyrazol-3-yl)imidazole
CID 155911708

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine?
The IUPAC name of trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine (CID 154566008) is trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine?
The canonical SMILES for trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine is CS(=O)(=O)c1ccc(-c2nccn2[C@@H]2CCC[C@@H](N)C2)cc1.
What is the InChIKey of trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine?
The InChIKey is FHXDKAFESFRVRY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-22(20,21)15-7-5-12(6-8-15)16-18-9-10-19(16)14-4-2-3-13(17)11-14/h5-10,13-14H,2-4,11,17H2,1H3/t13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine?
trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine has a molecular weight of 319.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 154566008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).