[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C18H27N3O3S — CID 4522044

IUPAC[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-15-5-7-17(8-6-15)25(23,24)21-9-3-4-16(14-21)18(22)20-12-10-19(2)11-13-20/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyJRUIFWHBVYPSGG-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.17
Rot. Bonds3

About [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4522044) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4522044
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-15-5-7-17(8-6-15)25(23,24)21-9-3-4-16(14-21)18(22)20-12-10-19(2)11-13-20/h5-8,16H,3-4,9-14H2,1-2H3
InChIKeyJRUIFWHBVYPSGG-UHFFFAOYSA-N
XLogP1.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 4522044) is [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JRUIFWHBVYPSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-15-5-7-17(8-6-15)25(23,24)21-9-3-4-16(14-21)18(22)20-12-10-19(2)11-13-20/h5-8,16H,3-4,9-14H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4522044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).