[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

C28H36N2O4S — CID 67597718

IUPAC[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H36N2O4S/c1-2-27(23-9-11-24(12-10-23)29-17-3-4-18-29)28(31)34-25-13-15-26(16-14-25)35(32,33)30-19-21-5-6-22(20-30)8-7-21/h9-16,21-22,27H,2-8,17-20H2,1H3
InChIKeyCEALBFNVEVZGRD-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.20
Rot. Bonds7

About [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 67597718) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Name[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID67597718
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H36N2O4S/c1-2-27(23-9-11-24(12-10-23)29-17-3-4-18-29)28(31)34-25-13-15-26(16-14-25)35(32,33)30-19-21-5-6-22(20-30)8-7-21/h9-16,21-22,27H,2-8,17-20H2,1H3
InChIKeyCEALBFNVEVZGRD-UHFFFAOYSA-N
XLogP5.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67604999
(2S)-1-[4-[3-(4-pyrrolidin-1-ylphenyl)pent-1-en-2-yloxy]phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67601235
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 154526179
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
CID 19599666
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762

Frequently Asked Questions

What is the IUPAC name of [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (CID 67597718) is [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is CCC(C(=O)Oc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is CEALBFNVEVZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-2-27(23-9-11-24(12-10-23)29-17-3-4-18-29)28(31)34-25-13-15-26(16-14-25)35(32,33)30-19-21-5-6-22(20-30)8-7-21/h9-16,21-22,27H,2-8,17-20H2,1H3.
What are the key properties of [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
[4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 496.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 67597718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).