1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine

C26H31ClN2O4S2 — CID 5026297

IUPAC1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C26H31ClN2O4S2/c27-22-4-6-23(7-5-22)34(30,31)24-2-1-3-25(15-24)35(32,33)29-10-8-28(9-11-29)26-16-19-12-20(17-26)14-21(13-19)18-26/h1-7,15,19-21H,8-14,16-18H2
InChIKeyKMWCGQOWRXLYAI-UHFFFAOYSA-N
MW535.13 g/mol
LogP4.45
Rot. Bonds5

About 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine

1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine (PubChem CID 5026297) has the molecular formula C26H31ClN2O4S2 and a molecular weight of 535.13 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine
PubChem CID5026297
Molecular FormulaC26H31ClN2O4S2
Molecular Weight535.13 g/mol
Exact Mass534.14
IUPAC Name1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C26H31ClN2O4S2/c27-22-4-6-23(7-5-22)34(30,31)24-2-1-3-25(15-24)35(32,33)29-10-8-28(9-11-29)26-16-19-12-20(17-26)14-21(13-19)18-26/h1-7,15,19-21H,8-14,16-18H2
InChIKeyKMWCGQOWRXLYAI-UHFFFAOYSA-N
XLogP4.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-adamantyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 4264866
1-[3-(4-chlorophenyl)sulfonylphenyl]sulfonyl-4-methylpiperidine
CID 23820476
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
1-(1-adamantyl)-4-(2-fluorophenyl)sulfonylpiperazine;hydrochloride
CID 163331836
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
[4-(1-adamantyl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 5141037
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1,3-dichloro-2-(4-chlorophenyl)sulfonylbenzene
CID 101290802
2-(1-adamantyl)-N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-hydroxyacetamide
CID 24822202
2-(1-adamantyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4810691
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine (CID 5026297) is 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine is O=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine?
The InChIKey is KMWCGQOWRXLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S2/c27-22-4-6-23(7-5-22)34(30,31)24-2-1-3-25(15-24)35(32,33)29-10-8-28(9-11-29)26-16-19-12-20(17-26)14-21(13-19)18-26/h1-7,15,19-21H,8-14,16-18H2.
What are the key properties of 1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine?
1-(1-adamantyl)-4-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine has a molecular weight of 535.13 g/mol, XLogP of 4.45, 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-[3-(4-chlorophenyl)sulfonylphenyl]sulfonylpiperazine is sourced from PubChem (CID 5026297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).