3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

C23H32N2O5S — CID 17377415

IUPAC3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CCC(CC4)C3C(=O)O)CC2)cc1
InChIInChI=1S/C23H32N2O5S/c1-15(2)16-7-9-19(10-8-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-3-5-18(6-4-17)21(20)23(27)28/h7-10,15,17-18,20-21H,3-6,11-14H2,1-2H3,(H,27,28)
InChIKeyZYFXMZIMPQIGFU-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.78
Rot. Bonds5

About 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 17377415) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID17377415
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CCC(CC4)C3C(=O)O)CC2)cc1
InChIInChI=1S/C23H32N2O5S/c1-15(2)16-7-9-19(10-8-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-3-5-18(6-4-17)21(20)23(27)28/h7-10,15,17-18,20-21H,3-6,11-14H2,1-2H3,(H,27,28)
InChIKeyZYFXMZIMPQIGFU-UHFFFAOYSA-N
XLogP2.78
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
piperidin-4-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266637
piperidin-2-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266631
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
(4-hydroxypiperidin-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 134014788
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 120783633
1-(1-cyclopropylethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 110708840
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 17377415) is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CCC(CC4)C3C(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ZYFXMZIMPQIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-15(2)16-7-9-19(10-8-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-3-5-18(6-4-17)21(20)23(27)28/h7-10,15,17-18,20-21H,3-6,11-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 17377415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).