1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine

C21H30N2O2S — CID 22202118

IUPAC1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C21H30N2O2S/c1-15-2-4-20(5-3-15)26(24,25)23-8-6-22(7-9-23)21-18-11-16-10-17(13-18)14-19(21)12-16/h2-5,16-19,21H,6-14H2,1H3
InChIKeyNOGBGGBGKKLMLN-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.13
Rot. Bonds3

About 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine

1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 22202118) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID22202118
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C21H30N2O2S/c1-15-2-4-20(5-3-15)26(24,25)23-8-6-22(7-9-23)21-18-11-16-10-17(13-18)14-19(21)12-16/h2-5,16-19,21H,6-14H2,1H3
InChIKeyNOGBGGBGKKLMLN-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-adamantyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 22202123
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 11905594

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 22202118) is 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1.
What is the InChIKey of 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is NOGBGGBGKKLMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-15-2-4-20(5-3-15)26(24,25)23-8-6-22(7-9-23)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 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 374.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 22202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).