1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

C23H27FN2O6S — CID 69292739

IUPAC1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCOCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C23H27FN2O6S/c1-16(27)17-4-6-21(20(24)14-17)25-8-10-26(11-9-25)23(28)19-15-18(33(3,29)30)5-7-22(19)32-13-12-31-2/h4-7,14-15H,8-13H2,1-3H3
InChIKeyQQXNEMHVPUGTOX-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.42
Rot. Bonds8

About 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 69292739) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID69292739
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Name1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCOCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C23H27FN2O6S/c1-16(27)17-4-6-21(20(24)14-17)25-8-10-26(11-9-25)23(28)19-15-18(33(3,29)30)5-7-22(19)32-13-12-31-2/h4-7,14-15H,8-13H2,1-3H3
InChIKeyQQXNEMHVPUGTOX-UHFFFAOYSA-N
XLogP2.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 38748199
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(2,2-dimethylpropoxy)-N-methylbenzenesulfonamide
CID 69037529
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-4-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 69291962
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 68839627
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 69292739) is 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is COCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is QQXNEMHVPUGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-16(27)17-4-6-21(20(24)14-17)25-8-10-26(11-9-25)23(28)19-15-18(33(3,29)30)5-7-22(19)32-13-12-31-2/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 478.54 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 69292739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).