1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine

C21H29ClN2O3S — CID 4236068

IUPAC1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3
InChIKeyDUKKLCXROMDWSL-UHFFFAOYSA-N
MW424.99 g/mol
LogP3.62
Rot. Bonds4

About 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine

1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 4236068) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine
PubChem CID4236068
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3
InChIKeyDUKKLCXROMDWSL-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine (CID 4236068) is 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine is COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is DUKKLCXROMDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c1-27-19-3-2-18(22)11-20(19)28(25,26)24-6-4-23(5-7-24)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3.
What are the key properties of 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine has a molecular weight of 424.99 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 4236068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).