2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid

C14H19NO6S — CID 3796406

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-2-3-4-11(14(16)17)15-22(18,19)10-5-6-12-13(9-10)21-8-7-20-12/h5-6,9,11,15H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyXMKXORPXRBAWHN-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.38
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid (PubChem CID 3796406) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
PubChem CID3796406
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-2-3-4-11(14(16)17)15-22(18,19)10-5-6-12-13(9-10)21-8-7-20-12/h5-6,9,11,15H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyXMKXORPXRBAWHN-UHFFFAOYSA-N
XLogP1.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
CID 42587865
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
2-(furan-3-ylsulfonylamino)hexanoic acid
CID 120968679
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid (CID 3796406) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid is CCCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
The InChIKey is XMKXORPXRBAWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-2-3-4-11(14(16)17)15-22(18,19)10-5-6-12-13(9-10)21-8-7-20-12/h5-6,9,11,15H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid is sourced from PubChem (CID 3796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).