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

C23H38N2O4S — CID 59444119

IUPAC5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C23H38N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26/h15-16,18-19,24,26H,5-14H2,1-4H3
InChIKeyCXYGOJICCDUBTR-UHFFFAOYSA-N
MW438.63 g/mol
LogP4.11
Rot. Bonds7

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

5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 59444119) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID59444119
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C23H38N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26/h15-16,18-19,24,26H,5-14H2,1-4H3
InChIKeyCXYGOJICCDUBTR-UHFFFAOYSA-N
XLogP4.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 54.11
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 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The IUPAC name of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 59444119) is 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is CCCOC1CCC(C)(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.
What is the InChIKey of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is CXYGOJICCDUBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-5-14-29-19-6-10-23(3,11-7-19)25-12-8-18(9-13-25)24-20-16-22(30(4,27)28)17(2)15-21(20)26/h15-16,18-19,24,26H,5-14H2,1-4H3.
What are the key properties of 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol?
5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol has a molecular weight of 438.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]amino]-4-methylsulfonylphenol is sourced from PubChem (CID 59444119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).