1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone

C23H30FN3O3S — CID 55838311

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(C)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O3S/c1-3-25(19(2)21-9-11-22(24)12-10-21)17-23(28)26-13-15-27(16-14-26)31(29,30)18-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3
InChIKeyMEJYOYICNRCWJG-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.88
Rot. Bonds8

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone (PubChem CID 55838311) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone
PubChem CID55838311
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(C)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O3S/c1-3-25(19(2)21-9-11-22(24)12-10-21)17-23(28)26-13-15-27(16-14-26)31(29,30)18-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3
InChIKeyMEJYOYICNRCWJG-UHFFFAOYSA-N
XLogP2.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone with MolForge

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N,N-diethylacetamide
CID 55410721
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
4-[(4-fluorophenyl)methylsulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811162
1-(4-benzylsulfonylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethanone
CID 26625805
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119687248
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone (CID 55838311) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone is CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone?
The InChIKey is MEJYOYICNRCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-25(19(2)21-9-11-22(24)12-10-21)17-23(28)26-13-15-27(16-14-26)31(29,30)18-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone has a molecular weight of 447.58 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]ethanone is sourced from PubChem (CID 55838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).