1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone

C24H29FN2O5S — CID 44580752

IUPAC1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C24H29FN2O5S/c1-5-16(2)32-23-9-7-19(33(4,30)31)15-20(23)24(29)27-12-10-26(11-13-27)22-8-6-18(17(3)28)14-21(22)25/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyHZNSVSMNJYPZPC-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 44580752) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID44580752
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C24H29FN2O5S/c1-5-16(2)32-23-9-7-19(33(4,30)31)15-20(23)24(29)27-12-10-26(11-13-27)22-8-6-18(17(3)28)14-21(22)25/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyHZNSVSMNJYPZPC-UHFFFAOYSA-N
XLogP3.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone with MolForge

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Related Compounds

4-(4-(3-(4-(dimethylamino)phenyl)-3-oxopropoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620561
(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11155030
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11225426
4-[4-(2-Cyclohexyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11237095
3-Fluoro-4-[4-(2-isobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11248146
4-[4-[2-(Cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 11317045
4-[4-(2-Cyclopentyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11465585
1-(3-Fluoro-4-(4-(2-isopropoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11488045
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514
1-(4-(4-(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580753

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone (CID 44580752) is 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone is CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is HZNSVSMNJYPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-5-16(2)32-23-9-7-19(33(4,30)31)15-20(23)24(29)27-12-10-26(11-13-27)22-8-6-18(17(3)28)14-21(22)25/h6-9,14-16H,5,10-13H2,1-4H3.
What are the key properties of 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 476.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 44580752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).