1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine

C24H36N2O4S — CID 3973321

IUPAC1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C24H36N2O4S/c1-3-29-21-5-6-22(30-4-2)23(14-21)31(27,28)26-9-7-25(8-10-26)24-15-18-11-19(16-24)13-20(12-18)17-24/h5-6,14,18-20H,3-4,7-13,15-17H2,1-2H3
InChIKeyIBUYXSHQGTUCBE-UHFFFAOYSA-N
MW448.63 g/mol
LogP3.76
Rot. Bonds7

About 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine

1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (PubChem CID 3973321) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
PubChem CID3973321
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC Name1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C24H36N2O4S/c1-3-29-21-5-6-22(30-4-2)23(14-21)31(27,28)26-9-7-25(8-10-26)24-15-18-11-19(16-24)13-20(12-18)17-24/h5-6,14,18-20H,3-4,7-13,15-17H2,1-2H3
InChIKeyIBUYXSHQGTUCBE-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (CID 3973321) is 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The InChIKey is IBUYXSHQGTUCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-3-29-21-5-6-22(30-4-2)23(14-21)31(27,28)26-9-7-25(8-10-26)24-15-18-11-19(16-24)13-20(12-18)17-24/h5-6,14,18-20H,3-4,7-13,15-17H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine has a molecular weight of 448.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 3973321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).