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

C19H30N2O3S — CID 70862136

IUPAC2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCCCC1
InChIInChI=1S/C19H30N2O3S/c1-19(10-4-3-5-11-19)21-12-8-15(9-13-21)20-17-14-16(25(2,23)24)6-7-18(17)22/h6-7,14-15,20,22H,3-5,8-13H2,1-2H3
InChIKeyHUHLXYODGLHEJC-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.39
Rot. Bonds4

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

2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 70862136) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID70862136
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCCCC1
InChIInChI=1S/C19H30N2O3S/c1-19(10-4-3-5-11-19)21-12-8-15(9-13-21)20-17-14-16(25(2,23)24)6-7-18(17)22/h6-7,14-15,20,22H,3-5,8-13H2,1-2H3
InChIKeyHUHLXYODGLHEJC-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The IUPAC name of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 70862136) is 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is CC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCCCC1.
What is the InChIKey of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is HUHLXYODGLHEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-19(10-4-3-5-11-19)21-12-8-15(9-13-21)20-17-14-16(25(2,23)24)6-7-18(17)22/h6-7,14-15,20,22H,3-5,8-13H2,1-2H3.
What are the key properties of 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol has a molecular weight of 366.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is sourced from PubChem (CID 70862136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).