5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide

C9H12BrClN2O2S — CID 123893245

IUPAC5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H12BrClN2O2S/c1-3-6(2)13-16(14,15)7-4-8(10)9(11)12-5-7/h4-6,13H,3H2,1-2H3
InChIKeyDFOYMSKDBGQIIF-UHFFFAOYSA-N
MW327.63 g/mol
LogP2.57
Rot. Bonds4

About 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide

5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide (PubChem CID 123893245) has the molecular formula C9H12BrClN2O2S and a molecular weight of 327.63 g/mol. Its IUPAC name is 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide
PubChem CID123893245
Molecular FormulaC9H12BrClN2O2S
Molecular Weight327.63 g/mol
Exact Mass325.95
IUPAC Name5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1cnc(Cl)c(Br)c1
InChIInChI=1S/C9H12BrClN2O2S/c1-3-6(2)13-16(14,15)7-4-8(10)9(11)12-5-7/h4-6,13H,3H2,1-2H3
InChIKeyDFOYMSKDBGQIIF-UHFFFAOYSA-N
XLogP2.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide?
The IUPAC name of 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide (CID 123893245) is 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide is CCC(C)NS(=O)(=O)c1cnc(Cl)c(Br)c1.
What is the InChIKey of 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide?
The InChIKey is DFOYMSKDBGQIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O2S/c1-3-6(2)13-16(14,15)7-4-8(10)9(11)12-5-7/h4-6,13H,3H2,1-2H3.
What are the key properties of 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide?
5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide has a molecular weight of 327.63 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butan-2-yl-6-chloropyridine-3-sulfonamide is sourced from PubChem (CID 123893245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).