1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine

C19H28F2N4O2S — CID 19614546

IUPAC1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cnn1C(F)F
InChIInChI=1S/C19H28F2N4O2S/c1-12-17(11-22-25(12)19(20)21)28(26,27)24-4-2-23(3-5-24)18-15-7-13-6-14(9-15)10-16(18)8-13/h11,13-16,18-19H,2-10H2,1H3
InChIKeySCCQHEZDWYUBNR-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.72
Rot. Bonds4

About 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine

1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine (PubChem CID 19614546) has the molecular formula C19H28F2N4O2S and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
PubChem CID19614546
Molecular FormulaC19H28F2N4O2S
Molecular Weight414.52 g/mol
Exact Mass414.19
IUPAC Name1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
SMILESCc1c(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cnn1C(F)F
InChIInChI=1S/C19H28F2N4O2S/c1-12-17(11-22-25(12)19(20)21)28(26,27)24-4-2-23(3-5-24)18-15-7-13-6-14(9-15)10-16(18)8-13/h11,13-16,18-19H,2-10H2,1H3
InChIKeySCCQHEZDWYUBNR-UHFFFAOYSA-N
XLogP2.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The IUPAC name of 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine (CID 19614546) is 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine.
What is the SMILES notation for 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The canonical SMILES for 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine is Cc1c(S(=O)(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cnn1C(F)F.
What is the InChIKey of 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
The InChIKey is SCCQHEZDWYUBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2S/c1-12-17(11-22-25(12)19(20)21)28(26,27)24-4-2-23(3-5-24)18-15-7-13-6-14(9-15)10-16(18)8-13/h11,13-16,18-19H,2-10H2,1H3.
What are the key properties of 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine?
1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine has a molecular weight of 414.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine is sourced from PubChem (CID 19614546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).