(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone

C17H19N3O3S — CID 8900559

IUPAC(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c21-17(16-8-4-5-9-18-16)19-10-12-20(13-11-19)24(22,23)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyIALQFFSOCNXFEF-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.37
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone

(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone (PubChem CID 8900559) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone
PubChem CID8900559
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S/c21-17(16-8-4-5-9-18-16)19-10-12-20(13-11-19)24(22,23)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyIALQFFSOCNXFEF-UHFFFAOYSA-N
XLogP1.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone (CID 8900559) is (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone?
The InChIKey is IALQFFSOCNXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-17(16-8-4-5-9-18-16)19-10-12-20(13-11-19)24(22,23)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone?
(4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone has a molecular weight of 345.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-pyridin-2-ylmethanone is sourced from PubChem (CID 8900559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).