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

C13H19NO5S — CID 110602848

IUPACN-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-10(2)17-6-5-14-20(15,16)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyPZDQSMCOPYSBQO-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.16
Rot. Bonds6

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

N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110602848) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110602848
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC NameN-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO5S/c1-10(2)17-6-5-14-20(15,16)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyPZDQSMCOPYSBQO-UHFFFAOYSA-N
XLogP1.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115698833
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-[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-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91907142

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110602848) is N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PZDQSMCOPYSBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(2)17-6-5-14-20(15,16)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 301.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110602848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).