N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C22H36N4O4S — CID 162699541

IUPACN-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2CC3CN(C(=O)NCCS(=O)(=O)CCN)CC2C(C)(C)C3)cc1
InChIInChI=1S/C22H36N4O4S/c1-4-30-19-7-5-18(6-8-19)26-15-17-13-22(2,3)20(26)16-25(14-17)21(27)24-10-12-31(28,29)11-9-23/h5-8,17,20H,4,9-16,23H2,1-3H3,(H,24,27)
InChIKeyXMHSKBWMYDCTKA-UHFFFAOYSA-N
MW452.62 g/mol
LogP1.71
Rot. Bonds8

About N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 162699541) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID162699541
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC NameN-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCOc1ccc(N2CC3CN(C(=O)NCCS(=O)(=O)CCN)CC2C(C)(C)C3)cc1
InChIInChI=1S/C22H36N4O4S/c1-4-30-19-7-5-18(6-8-19)26-15-17-13-22(2,3)20(26)16-25(14-17)21(27)24-10-12-31(28,29)11-9-23/h5-8,17,20H,4,9-16,23H2,1-3H3,(H,24,27)
InChIKeyXMHSKBWMYDCTKA-UHFFFAOYSA-N
XLogP1.71
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 155220578
(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 166949070
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 142556060
(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-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 138543776
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
CID 138552251
2-[4-[(1R)-6-(4-ethoxyphenyl)-1,9,9-trimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]phenyl]sulfonylethanamine
CID 166949298

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 162699541) is N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCOc1ccc(N2CC3CN(C(=O)NCCS(=O)(=O)CCN)CC2C(C)(C)C3)cc1.
What is the InChIKey of N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is XMHSKBWMYDCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-4-30-19-7-5-18(6-8-19)26-15-17-13-22(2,3)20(26)16-25(14-17)21(27)24-10-12-31(28,29)11-9-23/h5-8,17,20H,4,9-16,23H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 162699541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).