3-[(3-carboxylatophenyl)sulfonylamino]benzoate

C14H9NO6S-2 — CID 4517286

IUPAC3-[(3-carboxylatophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C14H11NO6S/c16-13(17)9-3-1-5-11(7-9)15-22(20,21)12-6-2-4-10(8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2
InChIKeyCPBIBBQSGVWFAU-UHFFFAOYSA-L
MW319.29 g/mol
LogP-0.79
Rot. Bonds5

About 3-[(3-carboxylatophenyl)sulfonylamino]benzoate

3-[(3-carboxylatophenyl)sulfonylamino]benzoate (PubChem CID 4517286) has the molecular formula C14H9NO6S-2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-[(3-carboxylatophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[(3-carboxylatophenyl)sulfonylamino]benzoate
PubChem CID4517286
Molecular FormulaC14H9NO6S-2
Molecular Weight319.29 g/mol
Exact Mass319.02
IUPAC Name3-[(3-carboxylatophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1
InChIInChI=1S/C14H11NO6S/c16-13(17)9-3-1-5-11(7-9)15-22(20,21)12-6-2-4-10(8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2
InChIKeyCPBIBBQSGVWFAU-UHFFFAOYSA-L
XLogP-0.79
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
CID 8015545
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)benzoate
CID 8001167
3-[(4-phenyldiazenylphenyl)sulfamoyl]benzoate
CID 7573875
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
CID 7720276

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxylatophenyl)sulfonylamino]benzoate?
The IUPAC name of 3-[(3-carboxylatophenyl)sulfonylamino]benzoate (CID 4517286) is 3-[(3-carboxylatophenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-[(3-carboxylatophenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-[(3-carboxylatophenyl)sulfonylamino]benzoate is O=C([O-])c1cccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-carboxylatophenyl)sulfonylamino]benzoate?
The InChIKey is CPBIBBQSGVWFAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H11NO6S/c16-13(17)9-3-1-5-11(7-9)15-22(20,21)12-6-2-4-10(8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2.
What are the key properties of 3-[(3-carboxylatophenyl)sulfonylamino]benzoate?
3-[(3-carboxylatophenyl)sulfonylamino]benzoate has a molecular weight of 319.29 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxylatophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4517286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).