5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide

C11H13BrClN3O3S — CID 61060873

IUPAC5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide
SMILESO=C1NCCCCC1NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrClN3O3S/c12-7-5-9(10(13)15-6-7)20(18,19)16-8-3-1-2-4-14-11(8)17/h5-6,8,16H,1-4H2,(H,14,17)
InChIKeyDRELVNYKOJEBHX-UHFFFAOYSA-N
MW382.67 g/mol
LogP1.44
Rot. Bonds3

About 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide

5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide (PubChem CID 61060873) has the molecular formula C11H13BrClN3O3S and a molecular weight of 382.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide
PubChem CID61060873
Molecular FormulaC11H13BrClN3O3S
Molecular Weight382.67 g/mol
Exact Mass380.95
IUPAC Name5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide
SMILESO=C1NCCCCC1NS(=O)(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C11H13BrClN3O3S/c12-7-5-9(10(13)15-6-7)20(18,19)16-8-3-1-2-4-14-11(8)17/h5-6,8,16H,1-4H2,(H,14,17)
InChIKeyDRELVNYKOJEBHX-UHFFFAOYSA-N
XLogP1.44
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide (CID 61060873) is 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide is O=C1NCCCCC1NS(=O)(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide?
The InChIKey is DRELVNYKOJEBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O3S/c12-7-5-9(10(13)15-6-7)20(18,19)16-8-3-1-2-4-14-11(8)17/h5-6,8,16H,1-4H2,(H,14,17).
What are the key properties of 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide?
5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide has a molecular weight of 382.67 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(2-oxoazepan-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 61060873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).