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

C12H16BrNO4S — CID 113271819

IUPACN-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16BrNO4S/c1-9(13)4-5-14-19(15,16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyFSJQXWXEDICRHX-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.91
Rot. Bonds5

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

N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 113271819) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID113271819
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC NameN-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16BrNO4S/c1-9(13)4-5-14-19(15,16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9,14H,4-7H2,1H3
InChIKeyFSJQXWXEDICRHX-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-propylacetamide
CID 113051933
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 113271819) is N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(Br)CCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FSJQXWXEDICRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-9(13)4-5-14-19(15,16)10-2-3-11-12(8-10)18-7-6-17-11/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 350.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 113271819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).