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

C24H28FN3O5S — CID 44580553

IUPAC1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C24H28FN3O5S/c1-17(29)18-3-5-23(21(25)15-18)26-7-9-28(10-8-26)24(30)20-16-19(34(2,31)32)4-6-22(20)27-11-13-33-14-12-27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyTUPJMQWUSDJIDL-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.23
Rot. Bonds5

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

1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 44580553) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID44580553
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C24H28FN3O5S/c1-17(29)18-3-5-23(21(25)15-18)26-7-9-28(10-8-26)24(30)20-16-19(34(2,31)32)4-6-22(20)27-11-13-33-14-12-27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyTUPJMQWUSDJIDL-UHFFFAOYSA-N
XLogP2.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 44580553) is 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is TUPJMQWUSDJIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-17(29)18-3-5-23(21(25)15-18)26-7-9-28(10-8-26)24(30)20-16-19(34(2,31)32)4-6-22(20)27-11-13-33-14-12-27/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 489.57 g/mol, XLogP of 2.23, 5 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-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 44580553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).