2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C22H30N2O3S — CID 46532239

IUPAC2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-15-2-4-20(5-3-15)28(26,27)24-8-6-23(7-9-24)22(25)21-18-11-16-10-17(13-18)14-19(21)12-16/h2-5,16-19,21H,6-14H2,1H3
InChIKeyVQNJTFUZSPLMPV-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.90
Rot. Bonds3

About 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46532239) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46532239
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-15-2-4-20(5-3-15)28(26,27)24-8-6-23(7-9-24)22(25)21-18-11-16-10-17(13-18)14-19(21)12-16/h2-5,16-19,21H,6-14H2,1H3
InChIKeyVQNJTFUZSPLMPV-UHFFFAOYSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 46532239) is 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)cc1.
What is the InChIKey of 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VQNJTFUZSPLMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-15-2-4-20(5-3-15)28(26,27)24-8-6-23(7-9-24)22(25)21-18-11-16-10-17(13-18)14-19(21)12-16/h2-5,16-19,21H,6-14H2,1H3.
What are the key properties of 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 402.56 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46532239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).