1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine

C10H14BrN3O2S — CID 174640077

IUPAC1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine
SMILESO=S(=O)(Cc1ccc(Br)cn1)N1CCNCC1
InChIInChI=1S/C10H14BrN3O2S/c11-9-1-2-10(13-7-9)8-17(15,16)14-5-3-12-4-6-14/h1-2,7,12H,3-6,8H2
InChIKeyQAFLCKHHZXKGCH-UHFFFAOYSA-N
MW320.21 g/mol
LogP0.58
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine

1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine (PubChem CID 174640077) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine
PubChem CID174640077
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine
SMILESO=S(=O)(Cc1ccc(Br)cn1)N1CCNCC1
InChIInChI=1S/C10H14BrN3O2S/c11-9-1-2-10(13-7-9)8-17(15,16)14-5-3-12-4-6-14/h1-2,7,12H,3-6,8H2
InChIKeyQAFLCKHHZXKGCH-UHFFFAOYSA-N
XLogP0.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine (CID 174640077) is 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine is O=S(=O)(Cc1ccc(Br)cn1)N1CCNCC1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine?
The InChIKey is QAFLCKHHZXKGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c11-9-1-2-10(13-7-9)8-17(15,16)14-5-3-12-4-6-14/h1-2,7,12H,3-6,8H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine?
1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine has a molecular weight of 320.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methylsulfonyl]piperazine is sourced from PubChem (CID 174640077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).