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

C13H18BrNO4S — CID 80672872

IUPACN-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18BrNO4S/c1-2-6-15(7-5-14)20(16,17)11-3-4-12-13(10-11)19-9-8-18-12/h3-4,10H,2,5-9H2,1H3
InChIKeyMLTRDVYDYIWVHM-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.25
Rot. Bonds6

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

N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 80672872) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID80672872
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC NameN-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCN(CCBr)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18BrNO4S/c1-2-6-15(7-5-14)20(16,17)11-3-4-12-13(10-11)19-9-8-18-12/h3-4,10H,2,5-9H2,1H3
InChIKeyMLTRDVYDYIWVHM-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzenesulfonamide
CID 80672478
N-(2,5-dichlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(propyl)amino]acetamide
CID 2538512
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
CID 76929421
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(ethyl)amino]-N-ethylacetamide
CID 24678373
N-(2-aminoethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 28707999
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(propyl)amino]-N-(2-methylphenyl)acetamide
CID 55352496
N-[(3-chlorophenyl)methyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260167
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-propylacetamide
CID 113051933
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 80672872) is N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCN(CCBr)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MLTRDVYDYIWVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-2-6-15(7-5-14)20(16,17)11-3-4-12-13(10-11)19-9-8-18-12/h3-4,10H,2,5-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 364.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 80672872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).