(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane

C23H29FN2O3S — CID 155627928

IUPAC(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2CC3CN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C23H29FN2O3S/c1-4-29-20-9-7-19(8-10-20)26-15-17-13-23(2,3)22(26)16-25(14-17)30(27,28)21-11-5-18(24)6-12-21/h5-12,17,22H,4,13-16H2,1-3H3/t17?,22-/m1/s1
InChIKeyOQDJPKMMKAJNRR-IVAFLUGOSA-N
MW432.56 g/mol
LogP4.15
Rot. Bonds5

About (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane

(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 155627928) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID155627928
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2CC3CN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2C(C)(C)C3)cc1
InChIInChI=1S/C23H29FN2O3S/c1-4-29-20-9-7-19(8-10-20)26-15-17-13-23(2,3)22(26)16-25(14-17)30(27,28)21-11-5-18(24)6-12-21/h5-12,17,22H,4,13-16H2,1-3H3/t17?,22-/m1/s1
InChIKeyOQDJPKMMKAJNRR-IVAFLUGOSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
CID 138552251
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
(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
N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 162699541
(6R,8R)-4-(4-ethoxyphenyl)-1,8-dimethyl-4,9-diazatricyclo[4.2.2.03,8]decane
CID 146613170
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
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
CID 155220705

Frequently Asked Questions

What is the IUPAC name of (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane (CID 155627928) is (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane is CCOc1ccc(N2CC3CN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2C(C)(C)C3)cc1.
What is the InChIKey of (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is OQDJPKMMKAJNRR-IVAFLUGOSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-4-29-20-9-7-19(8-10-20)26-15-17-13-23(2,3)22(26)16-25(14-17)30(27,28)21-11-5-18(24)6-12-21/h5-12,17,22H,4,13-16H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane?
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 432.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 155627928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).