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

C21H34N2O4S — CID 59444143

IUPAC2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1
InChIInChI=1S/C21H34N2O4S/c1-4-27-17-7-11-21(2,12-8-17)23-13-9-16(10-14-23)22-19-15-18(28(3,25)26)5-6-20(19)24/h5-6,15-17,22,24H,4,7-14H2,1-3H3
InChIKeyNBBYZZHIQFXZQV-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.41
Rot. Bonds6

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

2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 59444143) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID59444143
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1
InChIInChI=1S/C21H34N2O4S/c1-4-27-17-7-11-21(2,12-8-17)23-13-9-16(10-14-23)22-19-15-18(28(3,25)26)5-6-20(19)24/h5-6,15-17,22,24H,4,7-14H2,1-3H3
InChIKeyNBBYZZHIQFXZQV-UHFFFAOYSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.41
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-methylsulfonylphenol?
The IUPAC name of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 59444143) is 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is CCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1.
What is the InChIKey of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is NBBYZZHIQFXZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-4-27-17-7-11-21(2,12-8-17)23-13-9-16(10-14-23)22-19-15-18(28(3,25)26)5-6-20(19)24/h5-6,15-17,22,24H,4,7-14H2,1-3H3.
What are the key properties of 2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol has a molecular weight of 410.58 g/mol, XLogP of 3.41, 6 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-methylsulfonylphenol is sourced from PubChem (CID 59444143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).