N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H19NO5S — CID 115698833

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO5S/c1-11(2)10-18-6-5-15-21(16,17)12-3-4-13-14(9-12)20-8-7-19-13/h3-4,9,15H,1,5-8,10H2,2H3
InChIKeyGUZSAKXGPWXSEN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.33
Rot. Bonds7

About N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 115698833) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID115698833
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO5S/c1-11(2)10-18-6-5-15-21(16,17)12-3-4-13-14(9-12)20-8-7-19-13/h3-4,9,15H,1,5-8,10H2,2H3
InChIKeyGUZSAKXGPWXSEN-UHFFFAOYSA-N
XLogP1.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
4-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698761
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-propylacetamide
CID 113051933
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1H-indole-6-sulfonamide
CID 114469007
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
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-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)ethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113053833
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90523518

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 115698833) is N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C=C(C)COCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GUZSAKXGPWXSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11(2)10-18-6-5-15-21(16,17)12-3-4-13-14(9-12)20-8-7-19-13/h3-4,9,15H,1,5-8,10H2,2H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 115698833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).