N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide

C12H17NO5S — CID 110602847

IUPACN-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO5S/c1-9(2)16-6-5-13-19(14,15)10-3-4-11-12(7-10)18-8-17-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyPOSWSAKKEFJYMU-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.12
Rot. Bonds6

About N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide

N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 110602847) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
PubChem CID110602847
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC NameN-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO5S/c1-9(2)16-6-5-13-19(14,15)10-3-4-11-12(7-10)18-8-17-11/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyPOSWSAKKEFJYMU-UHFFFAOYSA-N
XLogP1.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.12
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)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100503
N-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-N-(2-methylpropyl)acetamide
CID 113052606
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110359364
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-(2-quinolin-8-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 113102285
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide (CID 110602847) is N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide is CC(C)OCCNS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is POSWSAKKEFJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(2)16-6-5-13-19(14,15)10-3-4-11-12(7-10)18-8-17-11/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide?
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.12, 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)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110602847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).