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

C22H32N2O3S — CID 3930768

IUPAC1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H32N2O3S/c1-16-3-4-21(20(9-16)27-2)28(25,26)24-7-5-23(6-8-24)22-13-17-10-18(14-22)12-19(11-17)15-22/h3-4,9,17-19H,5-8,10-15H2,1-2H3
InChIKeyUMOBHSUAHRBPLO-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.28
Rot. Bonds4

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

1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine (PubChem CID 3930768) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine
PubChem CID3930768
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H32N2O3S/c1-16-3-4-21(20(9-16)27-2)28(25,26)24-7-5-23(6-8-24)22-13-17-10-18(14-22)12-19(11-17)15-22/h3-4,9,17-19H,5-8,10-15H2,1-2H3
InChIKeyUMOBHSUAHRBPLO-UHFFFAOYSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine (CID 3930768) is 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine is COc1cc(C)ccc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine?
The InChIKey is UMOBHSUAHRBPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16-3-4-21(20(9-16)27-2)28(25,26)24-7-5-23(6-8-24)22-13-17-10-18(14-22)12-19(11-17)15-22/h3-4,9,17-19H,5-8,10-15H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine has a molecular weight of 404.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(2-methoxy-4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 3930768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).