1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine

C18H23N3O3S2 — CID 2998316

IUPAC1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-9-11-21(12-10-20)26(22,23)17-7-8-18(19-15-17)25-14-13-24-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyBSUWSMFBQFXLGI-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.19
Rot. Bonds7

About 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine

1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine (PubChem CID 2998316) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
PubChem CID2998316
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1
InChIInChI=1S/C18H23N3O3S2/c1-20-9-11-21(12-10-20)26(22,23)17-7-8-18(19-15-17)25-14-13-24-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3
InChIKeyBSUWSMFBQFXLGI-UHFFFAOYSA-N
XLogP2.19
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine (CID 2998316) is 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine is CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1.
What is the InChIKey of 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is BSUWSMFBQFXLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-20-9-11-21(12-10-20)26(22,23)17-7-8-18(19-15-17)25-14-13-24-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 393.53 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[6-(2-phenoxyethylsulfanyl)-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 2998316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).