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

C23H36N2O4S — CID 59444169

IUPAC2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCC(OCC2CC2)CC1
InChIInChI=1S/C23H36N2O4S/c1-23(11-7-19(8-12-23)29-16-17-3-4-17)25-13-9-18(10-14-25)24-21-15-20(30(2,27)28)5-6-22(21)26/h5-6,15,17-19,24,26H,3-4,7-14,16H2,1-2H3
InChIKeyOGZLTIYJXSEFRJ-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.80
Rot. Bonds7

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

2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol (PubChem CID 59444169) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol
PubChem CID59444169
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol
SMILESCC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCC(OCC2CC2)CC1
InChIInChI=1S/C23H36N2O4S/c1-23(11-7-19(8-12-23)29-16-17-3-4-17)25-13-9-18(10-14-25)24-21-15-20(30(2,27)28)5-6-22(21)26/h5-6,15,17-19,24,26H,3-4,7-14,16H2,1-2H3
InChIKeyOGZLTIYJXSEFRJ-UHFFFAOYSA-N
XLogP3.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.80
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-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol?
The IUPAC name of 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol (CID 59444169) is 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol?
The canonical SMILES for 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol is CC1(N2CCC(Nc3cc(S(C)(=O)=O)ccc3O)CC2)CCC(OCC2CC2)CC1.
What is the InChIKey of 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol?
The InChIKey is OGZLTIYJXSEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-23(11-7-19(8-12-23)29-16-17-3-4-17)25-13-9-18(10-14-25)24-21-15-20(30(2,27)28)5-6-22(21)26/h5-6,15,17-19,24,26H,3-4,7-14,16H2,1-2H3.
What are the key properties of 2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol?
2-[[1-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol has a molecular weight of 436.62 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-[4-(cyclopropylmethoxy)-1-methylcyclohexyl]piperidin-4-yl]amino]-4-methylsulfonylphenol is sourced from PubChem (CID 59444169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).