2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone

C21H28N2O3S — CID 51191881

IUPAC2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c24-21(20-17-11-15-10-16(13-17)14-18(20)12-15)22-6-8-23(9-7-22)27(25,26)19-4-2-1-3-5-19/h1-5,15-18,20H,6-14H2
InChIKeyZOCFUOLXTUFJFL-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.59
Rot. Bonds3

About 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone

2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone (PubChem CID 51191881) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
PubChem CID51191881
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N2O3S/c24-21(20-17-11-15-10-16(13-17)14-18(20)12-15)22-6-8-23(9-7-22)27(25,26)19-4-2-1-3-5-19/h1-5,15-18,20H,6-14H2
InChIKeyZOCFUOLXTUFJFL-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55388020
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
CID 108896114
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 9087044
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305
[4-(benzenesulfonyl)piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 9087043
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone (CID 51191881) is 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone is O=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone?
The InChIKey is ZOCFUOLXTUFJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c24-21(20-17-11-15-10-16(13-17)14-18(20)12-15)22-6-8-23(9-7-22)27(25,26)19-4-2-1-3-5-19/h1-5,15-18,20H,6-14H2.
What are the key properties of 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone?
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone has a molecular weight of 388.53 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51191881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).