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

C20H32N2O3S — CID 70862192

IUPAC5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCc1cc(O)c(NC2CCN(C3(C)CCCCC3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C20H32N2O3S/c1-15-13-18(23)17(14-19(15)26(3,24)25)21-16-7-11-22(12-8-16)20(2)9-5-4-6-10-20/h13-14,16,21,23H,4-12H2,1-3H3
InChIKeyJUNCOCPPRBHVIE-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.70
Rot. Bonds4

About 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol

5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 70862192) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID70862192
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCc1cc(O)c(NC2CCN(C3(C)CCCCC3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C20H32N2O3S/c1-15-13-18(23)17(14-19(15)26(3,24)25)21-16-7-11-22(12-8-16)20(2)9-5-4-6-10-20/h13-14,16,21,23H,4-12H2,1-3H3
InChIKeyJUNCOCPPRBHVIE-UHFFFAOYSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.70
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 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The IUPAC name of 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 70862192) is 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is Cc1cc(O)c(NC2CCN(C3(C)CCCCC3)CC2)cc1S(C)(=O)=O.
What is the InChIKey of 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is JUNCOCPPRBHVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-15-13-18(23)17(14-19(15)26(3,24)25)21-16-7-11-22(12-8-16)20(2)9-5-4-6-10-20/h13-14,16,21,23H,4-12H2,1-3H3.
What are the key properties of 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol has a molecular weight of 380.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[1-(1-methylcyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is sourced from PubChem (CID 70862192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).