1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine

C18H22ClN3O3S — CID 110411379

IUPAC1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccccc1CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-25-17-5-3-2-4-15(17)8-9-21-10-12-22(13-11-21)26(23,24)16-6-7-18(19)20-14-16/h2-7,14H,8-13H2,1H3
InChIKeyMMIYSTLITDEVLT-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.29
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine

1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine (PubChem CID 110411379) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine
PubChem CID110411379
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccccc1CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-25-17-5-3-2-4-15(17)8-9-21-10-12-22(13-11-21)26(23,24)16-6-7-18(19)20-14-16/h2-7,14H,8-13H2,1H3
InChIKeyMMIYSTLITDEVLT-UHFFFAOYSA-N
XLogP2.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-cyclopentylsulfonyl-4-[2-(2-methoxyphenyl)ethyl]piperazine
CID 110411428
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
2-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]ethanol
CID 94276618
1-[3-(2-methoxyphenyl)propyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110358219
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
2-[2-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658572
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
1-cyclopentylsulfonyl-4-[3-(2-methoxyphenyl)propyl]piperazine
CID 110356564
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901
1-(2-methoxyethylsulfonyl)-4-[3-(2-methoxyphenyl)propyl]piperazine
CID 110356569

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine (CID 110411379) is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine is COc1ccccc1CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine?
The InChIKey is MMIYSTLITDEVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-25-17-5-3-2-4-15(17)8-9-21-10-12-22(13-11-21)26(23,24)16-6-7-18(19)20-14-16/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine?
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine has a molecular weight of 395.91 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-[2-(2-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 110411379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).