2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C21H26F2N2O3S — CID 55388020

IUPAC2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N2O3S/c22-17-1-2-19(18(23)12-17)29(27,28)25-5-3-24(4-6-25)21(26)20-15-8-13-7-14(10-15)11-16(20)9-13/h1-2,12-16,20H,3-11H2
InChIKeySGSBHSDMAKVGTP-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.87
Rot. Bonds3

About 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55388020) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55388020
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N2O3S/c22-17-1-2-19(18(23)12-17)29(27,28)25-5-3-24(4-6-25)21(26)20-15-8-13-7-14(10-15)11-16(20)9-13/h1-2,12-16,20H,3-11H2
InChIKeySGSBHSDMAKVGTP-UHFFFAOYSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-adamantyl)-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 22202137
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
2-cyclopentyl-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9302375
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 9096997
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55388020) is 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SGSBHSDMAKVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c22-17-1-2-19(18(23)12-17)29(27,28)25-5-3-24(4-6-25)21(26)20-15-8-13-7-14(10-15)11-16(20)9-13/h1-2,12-16,20H,3-11H2.
What are the key properties of 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 424.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55388020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).