1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

C22H30N2O4S — CID 9368840

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H30N2O4S/c25-20(15-21-11-17-10-18(12-21)14-22(26,13-17)16-21)23-6-8-24(9-7-23)29(27,28)19-4-2-1-3-5-19/h1-5,17-18,26H,6-16H2/t17-,18+,21?,22?
InChIKeyKMLRJALSJUAALU-OTXOEQGISA-N
MW418.56 g/mol
LogP2.24
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 9368840) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
PubChem CID9368840
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H30N2O4S/c25-20(15-21-11-17-10-18(12-21)14-22(26,13-17)16-21)23-6-8-24(9-7-23)29(27,28)19-4-2-1-3-5-19/h1-5,17-18,26H,6-16H2/t17-,18+,21?,22?
InChIKeyKMLRJALSJUAALU-OTXOEQGISA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9225949
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
CID 108896114
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 56809459
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 98320891
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98168287

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (CID 9368840) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The InChIKey is KMLRJALSJUAALU-OTXOEQGISA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-20(15-21-11-17-10-18(12-21)14-22(26,13-17)16-21)23-6-8-24(9-7-23)29(27,28)19-4-2-1-3-5-19/h1-5,17-18,26H,6-16H2/t17-,18+,21?,22?.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 418.56 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 9368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).