1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine

C18H23N3O3S — CID 120754265

IUPAC1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine
SMILESCS(=O)(=O)c1cccc(OCCN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)17-6-2-5-16(12-17)24-11-10-21-9-8-20-14-18(21)15-4-3-7-19-13-15/h2-7,12-13,18,20H,8-11,14H2,1H3
InChIKeyDWSVWYPODQAXEV-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.51
Rot. Bonds6

About 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine

1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine (PubChem CID 120754265) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine
PubChem CID120754265
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine
SMILESCS(=O)(=O)c1cccc(OCCN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)17-6-2-5-16(12-17)24-11-10-21-9-8-20-14-18(21)15-4-3-7-19-13-15/h2-7,12-13,18,20H,8-11,14H2,1H3
InChIKeyDWSVWYPODQAXEV-UHFFFAOYSA-N
XLogP1.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-pyridin-3-ylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 120755301
1-[2-(3-chlorophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755613
1-[2-(2,5-dichlorophenoxy)ethyl]-2-pyridin-3-ylpiperazine
CID 120756020
N-[2-(3-fluorophenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754797
1-[2-(4-methoxy-2-nitrophenoxy)ethyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755450
2-(1-methylimidazol-2-yl)-1-[2-(4-methylsulfonylphenoxy)ethyl]piperazine
CID 120871041
2-(2-pyridin-3-ylpiperazin-1-yl)ethanamine
CID 120754253
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-2-pyridin-3-ylpiperazine
CID 120763531
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755971
1-(2-benzhydryloxyethyl)-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754776
4-[2-[2-(3-fluorophenyl)piperazin-1-yl]ethoxy]benzenesulfonamide;hydrochloride
CID 120756712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine (CID 120754265) is 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine is CS(=O)(=O)c1cccc(OCCN2CCNCC2c2cccnc2)c1.
What is the InChIKey of 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine?
The InChIKey is DWSVWYPODQAXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(22,23)17-6-2-5-16(12-17)24-11-10-21-9-8-20-14-18(21)15-4-3-7-19-13-15/h2-7,12-13,18,20H,8-11,14H2,1H3.
What are the key properties of 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine?
1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine has a molecular weight of 361.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylsulfonylphenoxy)ethyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).