2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol

C22H36N2O4S — CID 59444121

IUPAC2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)CC)ccc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-28-18-8-12-22(3,13-9-18)24-14-10-17(11-15-24)23-20-16-19(6-7-21(20)25)29(26,27)5-2/h6-7,16-18,23,25H,4-5,8-15H2,1-3H3
InChIKeyITFHBUWEPMYDDI-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.80
Rot. Bonds7

About 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol

2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol (PubChem CID 59444121) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol.

Molecular Properties

Compound Name2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol
PubChem CID59444121
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)CC)ccc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-28-18-8-12-22(3,13-9-18)24-14-10-17(11-15-24)23-20-16-19(6-7-21(20)25)29(26,27)5-2/h6-7,16-18,23,25H,4-5,8-15H2,1-3H3
InChIKeyITFHBUWEPMYDDI-UHFFFAOYSA-N
XLogP3.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol?
The IUPAC name of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol (CID 59444121) is 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol.
What is the SMILES notation for 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol?
The canonical SMILES for 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol is CCOC1CCC(C)(N2CCC(Nc3cc(S(=O)(=O)CC)ccc3O)CC2)CC1.
What is the InChIKey of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol?
The InChIKey is ITFHBUWEPMYDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-4-28-18-8-12-22(3,13-9-18)24-14-10-17(11-15-24)23-20-16-19(6-7-21(20)25)29(26,27)5-2/h6-7,16-18,23,25H,4-5,8-15H2,1-3H3.
What are the key properties of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol?
2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol has a molecular weight of 424.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-ethylsulfonylphenol is sourced from PubChem (CID 59444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).