N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H11BrN2O4S — CID 43520660

IUPACN-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(Br)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11BrN2O4S/c14-12-2-1-3-13(15-12)16-21(17,18)9-4-5-10-11(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyLYBSQOOGFBRZOM-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.42
Rot. Bonds3

About N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43520660) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID43520660
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC NameN-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(Br)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11BrN2O4S/c14-12-2-1-3-13(15-12)16-21(17,18)9-4-5-10-11(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyLYBSQOOGFBRZOM-UHFFFAOYSA-N
XLogP2.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60784344
N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 21081378
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(5-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110727348
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233
N-(5-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 126789295
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113045406
N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103943863

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43520660) is N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc(Br)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LYBSQOOGFBRZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-12-2-1-3-13(15-12)16-21(17,18)9-4-5-10-11(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H,15,16).
What are the key properties of N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 371.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43520660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).