6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

C15H14N2O8S2 — CID 18285616

IUPAC6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCO3)c1
InChIInChI=1S/C15H14N2O8S2/c16-26(20,21)9-2-1-3-10(6-9)27(22,23)17-12-8-14-13(24-4-5-25-14)7-11(12)15(18)19/h1-3,6-8,17H,4-5H2,(H,18,19)(H2,16,20,21)
InChIKeyPUPGRHPUOQEIRQ-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.60
Rot. Bonds5

About 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 18285616) has the molecular formula C15H14N2O8S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

Compound Name6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
PubChem CID18285616
Molecular FormulaC15H14N2O8S2
Molecular Weight414.42 g/mol
Exact Mass414.02
IUPAC Name6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCO3)c1
InChIInChI=1S/C15H14N2O8S2/c16-26(20,21)9-2-1-3-10(6-9)27(22,23)17-12-8-14-13(24-4-5-25-14)7-11(12)15(18)19/h1-3,6-8,17H,4-5H2,(H,18,19)(H2,16,20,21)
InChIKeyPUPGRHPUOQEIRQ-UHFFFAOYSA-N
XLogP0.60
TPSA162.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid with MolForge

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Related Compounds

7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 22110289
6-[(3,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 17456779
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-sulfamoylphenyl)benzamide
CID 4844447
6-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 24662760
4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid
CID 158681936
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
3-N-naphthalen-1-ylbenzene-1,3-disulfonamide
CID 30285558
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059

Frequently Asked Questions

What is the IUPAC name of 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The IUPAC name of 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (CID 18285616) is 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.
What is the SMILES notation for 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The canonical SMILES for 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCO3)c1.
What is the InChIKey of 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
The InChIKey is PUPGRHPUOQEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O8S2/c16-26(20,21)9-2-1-3-10(6-9)27(22,23)17-12-8-14-13(24-4-5-25-14)7-11(12)15(18)19/h1-3,6-8,17H,4-5H2,(H,18,19)(H2,16,20,21).
What are the key properties of 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?
6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 18285616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).