[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

C17H24ClN3O5S2 — CID 55555673

IUPAC[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C17H24ClN3O5S2/c1-27(23,24)21-7-3-4-14(13-21)17(22)19-8-10-20(11-9-19)28(25,26)16-6-2-5-15(18)12-16/h2,5-6,12,14H,3-4,7-11,13H2,1H3
InChIKeyGYYABJRAPJLALL-UHFFFAOYSA-N
MW449.98 g/mol
LogP0.84
Rot. Bonds4

About [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone

[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (PubChem CID 55555673) has the molecular formula C17H24ClN3O5S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
PubChem CID55555673
Molecular FormulaC17H24ClN3O5S2
Molecular Weight449.98 g/mol
Exact Mass449.08
IUPAC Name[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C17H24ClN3O5S2/c1-27(23,24)21-7-3-4-14(13-21)17(22)19-8-10-20(11-9-19)28(25,26)16-6-2-5-15(18)12-16/h2,5-6,12,14H,3-4,7-11,13H2,1H3
InChIKeyGYYABJRAPJLALL-UHFFFAOYSA-N
XLogP0.84
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone (CID 55555673) is [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
The InChIKey is GYYABJRAPJLALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S2/c1-27(23,24)21-7-3-4-14(13-21)17(22)19-8-10-20(11-9-19)28(25,26)16-6-2-5-15(18)12-16/h2,5-6,12,14H,3-4,7-11,13H2,1H3.
What are the key properties of [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone?
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone has a molecular weight of 449.98 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 55555673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).