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

C23H27FN2O4S2 — CID 11518581

IUPAC1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3SC(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O4S2/c1-15(2)31-22-8-6-18(32(4,29)30)14-19(22)23(28)26-11-9-25(10-12-26)21-7-5-17(16(3)27)13-20(21)24/h5-8,13-15H,9-12H2,1-4H3
InChIKeyZQJMACBNYQHHJD-UHFFFAOYSA-N
MW478.61 g/mol
LogP3.89
Rot. Bonds6

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

1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 11518581) has the molecular formula C23H27FN2O4S2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID11518581
Molecular FormulaC23H27FN2O4S2
Molecular Weight478.61 g/mol
Exact Mass478.14
IUPAC Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3SC(C)C)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O4S2/c1-15(2)31-22-8-6-18(32(4,29)30)14-19(22)23(28)26-11-9-25(10-12-26)21-7-5-17(16(3)27)13-20(21)24/h5-8,13-15H,9-12H2,1-4H3
InChIKeyZQJMACBNYQHHJD-UHFFFAOYSA-N
XLogP3.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 11518581) is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3SC(C)C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZQJMACBNYQHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S2/c1-15(2)31-22-8-6-18(32(4,29)30)14-19(22)23(28)26-11-9-25(10-12-26)21-7-5-17(16(3)27)13-20(21)24/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 478.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11518581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).