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

C15H23NO5S — CID 90523518

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO5S/c1-15(2,3)14(17)6-7-16-22(18,19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14,16-17H,6-9H2,1-3H3
InChIKeyWWJXXSRIURVBLP-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.53
Rot. Bonds5

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

N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 90523518) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID90523518
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO5S/c1-15(2,3)14(17)6-7-16-22(18,19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14,16-17H,6-9H2,1-3H3
InChIKeyWWJXXSRIURVBLP-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
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-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 90523518) is N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)(C)C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WWJXXSRIURVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(2,3)14(17)6-7-16-22(18,19)11-4-5-12-13(10-11)21-9-8-20-12/h4-5,10,14,16-17H,6-9H2,1-3H3.
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 90523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).