2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid

C12H15NO6S — CID 43362091

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H15NO6S/c1-13(20(16,17)8-12(14)15)6-9-7-18-10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyJXDQHHWZHRVERD-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.17
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid (PubChem CID 43362091) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
PubChem CID43362091
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H15NO6S/c1-13(20(16,17)8-12(14)15)6-9-7-18-10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyJXDQHHWZHRVERD-UHFFFAOYSA-N
XLogP0.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
2-[cyclopropylmethyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]acetic acid
CID 43656423
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 94027726
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
CID 146104977

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid (CID 43362091) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid is CN(CC1COc2ccccc2O1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid?
The InChIKey is JXDQHHWZHRVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-13(20(16,17)8-12(14)15)6-9-7-18-10-4-2-3-5-11(10)19-9/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid is sourced from PubChem (CID 43362091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).