1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine

C22H29N3O2S — CID 1333561

IUPAC1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2
InChIKeyKVQMWSXFCLILRY-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.80
Rot. Bonds5

About 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine

1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine (PubChem CID 1333561) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine.

Molecular Properties

Compound Name1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine
PubChem CID1333561
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2
InChIKeyKVQMWSXFCLILRY-UHFFFAOYSA-N
XLogP2.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine?
The IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine (CID 1333561) is 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine.
What is the SMILES notation for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine?
The canonical SMILES for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine is O=S(=O)(Cc1ccccc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine?
The InChIKey is KVQMWSXFCLILRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2.
What are the key properties of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine?
1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine has a molecular weight of 399.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazine is sourced from PubChem (CID 1333561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).