3-[(3-nitrophenyl)sulfonylamino]benzoate

C13H9N2O6S- — CID 7452082

IUPAC3-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14H,(H,16,17)/p-1
InChIKeyYJCMSQLOXDAOFZ-UHFFFAOYSA-M
MW321.29 g/mol
LogP0.76
Rot. Bonds5

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

3-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 7452082) has the molecular formula C13H9N2O6S- and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID7452082
Molecular FormulaC13H9N2O6S-
Molecular Weight321.29 g/mol
Exact Mass321.02
IUPAC Name3-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C([O-])c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14H,(H,16,17)/p-1
InChIKeyYJCMSQLOXDAOFZ-UHFFFAOYSA-M
XLogP0.76
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-benzyl-3-[(3-nitrophenyl)sulfonylamino]benzamide
CID 22773246
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of 3-[(3-nitrophenyl)sulfonylamino]benzoate (CID 7452082) is 3-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-[(3-nitrophenyl)sulfonylamino]benzoate is O=C([O-])c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is YJCMSQLOXDAOFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O6S/c16-13(17)9-3-1-4-10(7-9)14-22(20,21)12-6-2-5-11(8-12)15(18)19/h1-8,14H,(H,16,17)/p-1.
What are the key properties of 3-[(3-nitrophenyl)sulfonylamino]benzoate?
3-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 321.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).