5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid

C16H13NO8S — CID 1083525

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1
InChIInChI=1S/C16H13NO8S/c18-15(19)9-5-10(16(20)21)7-11(6-9)17-26(22,23)12-1-2-13-14(8-12)25-4-3-24-13/h1-2,5-8,17H,3-4H2,(H,18,19)(H,20,21)
InChIKeyRTKJOPXVEGJSEM-UHFFFAOYSA-N
MW379.35 g/mol
LogP1.65
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid (PubChem CID 1083525) has the molecular formula C16H13NO8S and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
PubChem CID1083525
Molecular FormulaC16H13NO8S
Molecular Weight379.35 g/mol
Exact Mass379.04
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1
InChIInChI=1S/C16H13NO8S/c18-15(19)9-5-10(16(20)21)7-11(6-9)17-26(22,23)12-1-2-13-14(8-12)25-4-3-24-13/h1-2,5-8,17H,3-4H2,(H,18,19)(H,20,21)
InChIKeyRTKJOPXVEGJSEM-UHFFFAOYSA-N
XLogP1.65
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-phenylpyridine-3-carboxamide
CID 20910460
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-fluorophenyl)benzamide
CID 29291056
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid (CID 1083525) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is RTKJOPXVEGJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO8S/c18-15(19)9-5-10(16(20)21)7-11(6-9)17-26(22,23)12-1-2-13-14(8-12)25-4-3-24-13/h1-2,5-8,17H,3-4H2,(H,18,19)(H,20,21).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 379.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1083525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).