1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone

C26H25FN2O4S — CID 44580754

IUPAC1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H25FN2O4S/c1-18(30)20-8-11-25(24(27)16-20)28-12-14-29(15-13-28)26(31)23-17-21(34(2,32)33)9-10-22(23)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3
InChIKeyXTGPPTZESDKRAX-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.06
Rot. Bonds5

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

1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 44580754) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID44580754
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H25FN2O4S/c1-18(30)20-8-11-25(24(27)16-20)28-12-14-29(15-13-28)26(31)23-17-21(34(2,32)33)9-10-22(23)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3
InChIKeyXTGPPTZESDKRAX-UHFFFAOYSA-N
XLogP4.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 44580754) is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is XTGPPTZESDKRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-18(30)20-8-11-25(24(27)16-20)28-12-14-29(15-13-28)26(31)23-17-21(34(2,32)33)9-10-22(23)19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 480.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 44580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).