1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine

C20H32N4O2S — CID 17349360

IUPAC1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1ncc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1C
InChIInChI=1S/C20H32N4O2S/c1-3-24-15(2)19(14-21-24)27(25,26)23-6-4-22(5-7-23)20-11-16-8-17(12-20)10-18(9-16)13-20/h14,16-18H,3-13H2,1-2H3
InChIKeyAZCWRLOYFLYNNR-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.49
Rot. Bonds4

About 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine

1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 17349360) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
PubChem CID17349360
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
SMILESCCn1ncc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1C
InChIInChI=1S/C20H32N4O2S/c1-3-24-15(2)19(14-21-24)27(25,26)23-6-4-22(5-7-23)20-11-16-8-17(12-20)10-18(9-16)13-20/h14,16-18H,3-13H2,1-2H3
InChIKeyAZCWRLOYFLYNNR-UHFFFAOYSA-N
XLogP2.49
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.49
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-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine (CID 17349360) is 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine is CCn1ncc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1C.
What is the InChIKey of 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is AZCWRLOYFLYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-3-24-15(2)19(14-21-24)27(25,26)23-6-4-22(5-7-23)20-11-16-8-17(12-20)10-18(9-16)13-20/h14,16-18H,3-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine?
1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 392.57 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 17349360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).