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

C11H14BrClN2O2S — CID 1034222

IUPAC1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C11H14BrClN2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2
InChIKeyNWUJGKZBBHFVLS-UHFFFAOYSA-N
MW353.67 g/mol
LogP3.06
Rot. Bonds2

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

1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane (PubChem CID 1034222) has the molecular formula C11H14BrClN2O2S and a molecular weight of 353.67 g/mol. Its IUPAC name is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane.

Molecular Properties

Compound Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane
PubChem CID1034222
Molecular FormulaC11H14BrClN2O2S
Molecular Weight353.67 g/mol
Exact Mass351.96
IUPAC Name1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1
InChIInChI=1S/C11H14BrClN2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2
InChIKeyNWUJGKZBBHFVLS-UHFFFAOYSA-N
XLogP3.06
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.67
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]azepane?
The IUPAC name of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane (CID 1034222) is 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane.
What is the SMILES notation for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane?
The canonical SMILES for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane is O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCCCCC1.
What is the InChIKey of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane?
The InChIKey is NWUJGKZBBHFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2.
What are the key properties of 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane?
1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane has a molecular weight of 353.67 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]azepane is sourced from PubChem (CID 1034222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).