N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H19NO5S — CID 64555652

IUPACN-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(16,17)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyJIRJLXWWYHPEIW-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.90
Rot. Bonds5

About N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 64555652) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID64555652
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(16,17)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyJIRJLXWWYHPEIW-UHFFFAOYSA-N
XLogP0.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110601733
N-[2-(4-methoxyphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113091712
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119
3-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 64557210
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
N-(1-hydroxy-2-methylbutan-2-yl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 64557415
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 64555652) is N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCC(C)(CO)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JIRJLXWWYHPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-13(2,9-15)14-20(16,17)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 301.36 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 64555652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).