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

C22H32N2O4S — CID 3239959

IUPAC1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C22H32N2O4S/c1-27-19-3-4-20(28-2)21(12-19)29(25,26)24-7-5-23(6-8-24)22-13-16-9-17(14-22)11-18(10-16)15-22/h3-4,12,16-18H,5-11,13-15H2,1-2H3
InChIKeyRRUHRQCUOJRTHJ-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.98
Rot. Bonds5

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

1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 3239959) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
PubChem CID3239959
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C22H32N2O4S/c1-27-19-3-4-20(28-2)21(12-19)29(25,26)24-7-5-23(6-8-24)22-13-16-9-17(14-22)11-18(10-16)15-22/h3-4,12,16-18H,5-11,13-15H2,1-2H3
InChIKeyRRUHRQCUOJRTHJ-UHFFFAOYSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684867
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
(1-aminocyclopropyl)-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119692262
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684880
4-(2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboximidamide
CID 2758390
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 22771600
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine (CID 3239959) is 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine is COc1ccc(OC)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is RRUHRQCUOJRTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-27-19-3-4-20(28-2)21(12-19)29(25,26)24-7-5-23(6-8-24)22-13-16-9-17(14-22)11-18(10-16)15-22/h3-4,12,16-18H,5-11,13-15H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 420.58 g/mol, XLogP of 2.98, 5 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-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 3239959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).