1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine

C21H28Cl2N2O3S — CID 5173346

IUPAC1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C21H28Cl2N2O3S/c1-28-20-18(3-2-17(22)19(20)23)29(26,27)25-6-4-24(5-7-25)21-11-14-8-15(12-21)10-16(9-14)13-21/h2-3,14-16H,4-13H2,1H3
InChIKeyCEDDWCCWBYMPIG-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.28
Rot. Bonds4

About 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine

1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 5173346) has the molecular formula C21H28Cl2N2O3S and a molecular weight of 459.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine
PubChem CID5173346
Molecular FormulaC21H28Cl2N2O3S
Molecular Weight459.44 g/mol
Exact Mass458.12
IUPAC Name1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C21H28Cl2N2O3S/c1-28-20-18(3-2-17(22)19(20)23)29(26,27)25-6-4-24(5-7-25)21-11-14-8-15(12-21)10-16(9-14)13-21/h2-3,14-16H,4-13H2,1H3
InChIKeyCEDDWCCWBYMPIG-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.28
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-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine (CID 5173346) is 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine is COc1c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)ccc(Cl)c1Cl.
What is the InChIKey of 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is CEDDWCCWBYMPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3S/c1-28-20-18(3-2-17(22)19(20)23)29(26,27)25-6-4-24(5-7-25)21-11-14-8-15(12-21)10-16(9-14)13-21/h2-3,14-16H,4-13H2,1H3.
What are the key properties of 1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine?
1-(1-adamantyl)-4-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine has a molecular weight of 459.44 g/mol, XLogP of 4.28, 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-(3,4-dichloro-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 5173346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).