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

C22H36N2O4S — CID 59444154

IUPAC2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-15-28-18-7-11-22(2,12-8-18)24-13-9-17(10-14-24)23-20-16-19(29(3,26)27)5-6-21(20)25/h5-6,16-18,23,25H,4,7-15H2,1-3H3
InChIKeySJMVVYIEYUHHAT-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.80
Rot. Bonds7

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

2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 59444154) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID59444154
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-15-28-18-7-11-22(2,12-8-18)24-13-9-17(10-14-24)23-20-16-19(29(3,26)27)5-6-21(20)25/h5-6,16-18,23,25H,4,7-15H2,1-3H3
InChIKeySJMVVYIEYUHHAT-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'}

Analyze 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The IUPAC name of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 59444154) is 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is CCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CC1.
What is the InChIKey of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is SJMVVYIEYUHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-4-15-28-18-7-11-22(2,12-8-18)24-13-9-17(10-14-24)23-20-16-19(29(3,26)27)5-6-21(20)25/h5-6,16-18,23,25H,4,7-15H2,1-3H3.
What are the key properties of 2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol 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-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is sourced from PubChem (CID 59444154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).