1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine

C23H34N2O2S — CID 4025879

IUPAC1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
InChIInChI=1S/C23H34N2O2S/c1-16-8-17(2)22(18(3)9-16)28(26,27)25-6-4-24(5-7-25)23-13-19-10-20(14-23)12-21(11-19)15-23/h8-9,19-21H,4-7,10-15H2,1-3H3
InChIKeyLNAVSMZOFXHYTO-UHFFFAOYSA-N
MW402.60 g/mol
LogP3.89
Rot. Bonds3

About 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine

1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine (PubChem CID 4025879) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
PubChem CID4025879
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
InChIInChI=1S/C23H34N2O2S/c1-16-8-17(2)22(18(3)9-16)28(26,27)25-6-4-24(5-7-25)23-13-19-10-20(14-23)12-21(11-19)15-23/h8-9,19-21H,4-7,10-15H2,1-3H3
InChIKeyLNAVSMZOFXHYTO-UHFFFAOYSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine (CID 4025879) is 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine is Cc1cc(C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1.
What is the InChIKey of 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine?
The InChIKey is LNAVSMZOFXHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-16-8-17(2)22(18(3)9-16)28(26,27)25-6-4-24(5-7-25)23-13-19-10-20(14-23)12-21(11-19)15-23/h8-9,19-21H,4-7,10-15H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine has a molecular weight of 402.60 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 4025879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).