2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

C21H32N4O3S — CID 108568021

IUPAC2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O3S/c1-14-20(15(2)23-22-14)29(27,28)25-5-3-24(4-6-25)19(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3,(H,22,23)
InChIKeyORZWBLCFQJKAAD-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.47
Rot. Bonds4

About 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (PubChem CID 108568021) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
PubChem CID108568021
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O3S/c1-14-20(15(2)23-22-14)29(27,28)25-5-3-24(4-6-25)19(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3,(H,22,23)
InChIKeyORZWBLCFQJKAAD-UHFFFAOYSA-N
XLogP2.47
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
cyclohexyl-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 110328647
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568395
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
CID 63123861
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108568165
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91820913

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (CID 108568021) is 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The InChIKey is ORZWBLCFQJKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-14-20(15(2)23-22-14)29(27,28)25-5-3-24(4-6-25)19(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3,(H,22,23).
What are the key properties of 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 108568021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).