(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

C18H27N3O3S — CID 1005906

IUPAC(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-9-7-17(8-10-21)18(22)20-13-11-19(12-14-20)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyLDWWACKNABGQMK-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.00
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 1005906) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID1005906
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-9-7-17(8-10-21)18(22)20-13-11-19(12-14-20)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyLDWWACKNABGQMK-UHFFFAOYSA-N
XLogP1.00
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (CID 1005906) is (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is LDWWACKNABGQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25(23,24)21-9-7-17(8-10-21)18(22)20-13-11-19(12-14-20)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 1005906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).