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

C21H31N4O2S- — CID 174696107

IUPAC[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27)/p-1
InChIKeyYMAQYNBPHCZSTR-UHFFFAOYSA-M
MW403.57 g/mol
LogP2.52
Rot. Bonds6

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

[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate (PubChem CID 174696107) has the molecular formula C21H31N4O2S- and a molecular weight of 403.57 g/mol. Its IUPAC name is [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate
PubChem CID174696107
Molecular FormulaC21H31N4O2S-
Molecular Weight403.57 g/mol
Exact Mass403.22
IUPAC Name[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27)/p-1
InChIKeyYMAQYNBPHCZSTR-UHFFFAOYSA-M
XLogP2.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate (CID 174696107) is [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate is O=S([O-])CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1.
What is the InChIKey of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate?
The InChIKey is YMAQYNBPHCZSTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27)/p-1.
What are the key properties of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate?
[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate has a molecular weight of 403.57 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174696107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).