1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

C20H25FN2O3S — CID 33071081

IUPAC1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CCS(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C20H25FN2O3S/c1-26-20-8-7-17(15-19(20)21)16-23-11-9-22(10-12-23)13-14-27(24,25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyFNPVVBOYQCWVKP-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.43
Rot. Bonds7

About 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine (PubChem CID 33071081) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
PubChem CID33071081
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CCS(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C20H25FN2O3S/c1-26-20-8-7-17(15-19(20)21)16-23-11-9-22(10-12-23)13-14-27(24,25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyFNPVVBOYQCWVKP-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
CID 112823037
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine (CID 33071081) is 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(CCS(=O)(=O)c3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The InChIKey is FNPVVBOYQCWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-26-20-8-7-17(15-19(20)21)16-23-11-9-22(10-12-23)13-14-27(24,25)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine has a molecular weight of 392.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 33071081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).