2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid

C16H15NO6S — CID 951593

IUPAC2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-16(19)11-17(24(20,21)13-4-2-1-3-5-13)12-6-7-14-15(10-12)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyADFPMRGHMHJFMZ-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.74
Rot. Bonds5

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid (PubChem CID 951593) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid
PubChem CID951593
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-16(19)11-17(24(20,21)13-4-2-1-3-5-13)12-6-7-14-15(10-12)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyADFPMRGHMHJFMZ-UHFFFAOYSA-N
XLogP1.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 16247877
N-[(3,4-dimethoxyphenyl)sulfonyl]-N-(4-methoxyphenyl)glycine
CID 1123806
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
methyl N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-fluorophenyl)glycinate
CID 1071278
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(isopropylamino)sulfonyl]phenoxy}acetamide
CID 1083019
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1084120
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~2~-methylglycinamide
CID 1085423
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1085953
2-[Benzenesulfonyl-(2-ethoxy-phenyl)-amino]-N-(3,4-dimethoxy-phenyl)-acetamide
CID 1120553
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetic acid
CID 1129999
N-(4-ethoxyphenyl)-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1266057

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid (CID 951593) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid is O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid?
The InChIKey is ADFPMRGHMHJFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-16(19)11-17(24(20,21)13-4-2-1-3-5-13)12-6-7-14-15(10-12)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid?
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid has a molecular weight of 349.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetic acid is sourced from PubChem (CID 951593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).