1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine

C20H26N4O2S — CID 4305041

IUPAC1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCCC1
InChIInChI=1S/C20H26N4O2S/c25-27(26,24-10-4-5-11-24)19-8-9-20(21-16-19)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyCMXVVWJRTYODAY-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.19
Rot. Bonds5

About 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine

1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine (PubChem CID 4305041) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
PubChem CID4305041
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
SMILESO=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCCC1
InChIInChI=1S/C20H26N4O2S/c25-27(26,24-10-4-5-11-24)19-8-9-20(21-16-19)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyCMXVVWJRTYODAY-UHFFFAOYSA-N
XLogP2.19
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The IUPAC name of 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine (CID 4305041) is 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine is O=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCCC1.
What is the InChIKey of 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
The InChIKey is CMXVVWJRTYODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26,24-10-4-5-11-24)19-8-9-20(21-16-19)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2.
What are the key properties of 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine?
1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine has a molecular weight of 386.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine is sourced from PubChem (CID 4305041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).