1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine

C21H32N4O2S — CID 67125992

IUPAC1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c1-28(26,27)25-15-11-22(12-16-25)17-19-7-9-21(10-8-19)24-14-13-23(18-24)20-5-3-2-4-6-20/h7-10,13-14,20H,2-6,11-12,15-18H2,1H3
InChIKeyCWECKWQGLMLYAS-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.65
Rot. Bonds5

About 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine

1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine (PubChem CID 67125992) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine
PubChem CID67125992
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c1-28(26,27)25-15-11-22(12-16-25)17-19-7-9-21(10-8-19)24-14-13-23(18-24)20-5-3-2-4-6-20/h7-10,13-14,20H,2-6,11-12,15-18H2,1H3
InChIKeyCWECKWQGLMLYAS-UHFFFAOYSA-N
XLogP2.65
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine (CID 67125992) is 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1.
What is the InChIKey of 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is CWECKWQGLMLYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-28(26,27)25-15-11-22(12-16-25)17-19-7-9-21(10-8-19)24-14-13-23(18-24)20-5-3-2-4-6-20/h7-10,13-14,20H,2-6,11-12,15-18H2,1H3.
What are the key properties of 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine?
1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 404.58 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 67125992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).