1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine

C10H13BrClN3O2S — CID 3957358

IUPAC1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1
InChIInChI=1S/C10H13BrClN3O2S/c1-14-2-4-15(5-3-14)18(16,17)8-6-9(11)10(12)13-7-8/h6-7H,2-5H2,1H3
InChIKeyDMXGFDSGVSISBY-UHFFFAOYSA-N
MW354.66 g/mol
LogP1.43
Rot. Bonds2

About 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine

1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine (PubChem CID 3957358) has the molecular formula C10H13BrClN3O2S and a molecular weight of 354.66 g/mol. Its IUPAC name is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine
PubChem CID3957358
Molecular FormulaC10H13BrClN3O2S
Molecular Weight354.66 g/mol
Exact Mass352.96
IUPAC Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1
InChIInChI=1S/C10H13BrClN3O2S/c1-14-2-4-15(5-3-14)18(16,17)8-6-9(11)10(12)13-7-8/h6-7H,2-5H2,1H3
InChIKeyDMXGFDSGVSISBY-UHFFFAOYSA-N
XLogP1.43
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine (CID 3957358) is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1.
What is the InChIKey of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine?
The InChIKey is DMXGFDSGVSISBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O2S/c1-14-2-4-15(5-3-14)18(16,17)8-6-9(11)10(12)13-7-8/h6-7H,2-5H2,1H3.
What are the key properties of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine?
1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine has a molecular weight of 354.66 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 3957358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).