2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine

C26H37N3O3S — CID 166949298

IUPAC2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine
SMILESCCOc1ccc(N2C[C@@]3(C)CN(c4ccc(S(=O)(=O)CCN)cc4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C26H37N3O3S/c1-5-32-22-10-6-21(7-11-22)29-19-26(4)17-25(2,3)24(29)16-28(18-26)20-8-12-23(13-9-20)33(30,31)15-14-27/h6-13,24H,5,14-19,27H2,1-4H3/t24?,26-/m1/s1
InChIKeyNVZCODOLAOCWSE-JUERFOTFSA-N
MW471.67 g/mol
LogP3.95
Rot. Bonds7

About 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine

2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine (PubChem CID 166949298) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine.

Molecular Properties

Compound Name2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine
PubChem CID166949298
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine
SMILESCCOc1ccc(N2C[C@@]3(C)CN(c4ccc(S(=O)(=O)CCN)cc4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C26H37N3O3S/c1-5-32-22-10-6-21(7-11-22)29-19-26(4)17-25(2,3)24(29)16-28(18-26)20-8-12-23(13-9-20)33(30,31)15-14-27/h6-13,24H,5,14-19,27H2,1-4H3/t24?,26-/m1/s1
InChIKeyNVZCODOLAOCWSE-JUERFOTFSA-N
XLogP3.95
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 162699541
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
CID 155220705
[1-(4-ethoxyphenyl)-3,3-dimethylpiperidin-4-yl]methanamine
CID 117024891
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
1-(4-propylsulfonylphenyl)azetidin-3-amine
CID 63759620
4-ethoxy-N-[2-(4-fluorophenyl)sulfonylethyl]benzenesulfonamide
CID 54774369
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
1-(4-propylsulfonylphenyl)piperazine
CID 7148681

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine?
The IUPAC name of 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine (CID 166949298) is 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine.
What is the SMILES notation for 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine?
The canonical SMILES for 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine is CCOc1ccc(N2C[C@@]3(C)CN(c4ccc(S(=O)(=O)CCN)cc4)CC2C(C)(C)C3)cc1.
What is the InChIKey of 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine?
The InChIKey is NVZCODOLAOCWSE-JUERFOTFSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-5-32-22-10-6-21(7-11-22)29-19-26(4)17-25(2,3)24(29)16-28(18-26)20-8-12-23(13-9-20)33(30,31)15-14-27/h6-13,24H,5,14-19,27H2,1-4H3/t24?,26-/m1/s1.
What are the key properties of 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine?
2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine has a molecular weight of 471.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine is sourced from PubChem (CID 166949298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).