[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

C24H30FN3O5S2 — CID 44580471

IUPAC[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H30FN3O5S2/c1-34(30,31)18-6-8-22(26-10-4-3-5-11-26)20(16-18)24(29)28-14-12-27(13-15-28)23-9-7-19(17-21(23)25)35(2,32)33/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyJJSMOCAWYBZNSM-UHFFFAOYSA-N
MW523.65 g/mol
LogP2.59
Rot. Bonds5

About [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (PubChem CID 44580471) has the molecular formula C24H30FN3O5S2 and a molecular weight of 523.65 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
PubChem CID44580471
Molecular FormulaC24H30FN3O5S2
Molecular Weight523.65 g/mol
Exact Mass523.16
IUPAC Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C24H30FN3O5S2/c1-34(30,31)18-6-8-22(26-10-4-3-5-11-26)20(16-18)24(29)28-14-12-27(13-15-28)23-9-7-19(17-21(23)25)35(2,32)33/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyJJSMOCAWYBZNSM-UHFFFAOYSA-N
XLogP2.59
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (CID 44580471) is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The InChIKey is JJSMOCAWYBZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5S2/c1-34(30,31)18-6-8-22(26-10-4-3-5-11-26)20(16-18)24(29)28-14-12-27(13-15-28)23-9-7-19(17-21(23)25)35(2,32)33/h6-9,16-17H,3-5,10-15H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone has a molecular weight of 523.65 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 44580471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).