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

C22H36N2O4S — CID 59444146

IUPAC5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
SMILESCCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h14-15,17-19,23,25H,4-13H2,1-3H3
InChIKeyMJRFKZAROXGWQH-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.72
Rot. Bonds7

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

5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol (PubChem CID 59444146) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol.

Molecular Properties

Compound Name5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
PubChem CID59444146
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol
SMILESCCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1
InChIInChI=1S/C22H36N2O4S/c1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h14-15,17-19,23,25H,4-13H2,1-3H3
InChIKeyMJRFKZAROXGWQH-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 59444135
CID 59444135
CID 70862191
CID 70862191
CID 59444119
CID 59444119
CID 59444121
CID 59444121
CID 59444126
CID 59444126
CID 59444143
CID 59444143
CID 59444154
CID 59444154
CID 59444169
CID 59444169
CID 68477610
CID 68477610
CID 70862136
CID 70862136
CID 70862192
CID 70862192
CID 159219844
CID 159219844

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The IUPAC name of 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol (CID 59444146) is 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol.
What is the SMILES notation for 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The canonical SMILES for 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol is CCCOC1CCC(N2CCC(Nc3cc(S(C)(=O)=O)c(C)cc3O)CC2)CC1.
What is the InChIKey of 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
The InChIKey is MJRFKZAROXGWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-4-13-28-19-7-5-18(6-8-19)24-11-9-17(10-12-24)23-20-15-22(29(3,26)27)16(2)14-21(20)25/h14-15,17-19,23,25H,4-13H2,1-3H3.
What are the key properties of 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol?
5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol has a molecular weight of 424.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylsulfonyl-2-[[1-(4-propoxycyclohexyl)piperidin-4-yl]amino]phenol is sourced from PubChem (CID 59444146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).