3-amino-5-benzamido-4-hydroxybenzenesulfonic acid

C13H12N2O5S — CID 3020562

IUPAC3-amino-5-benzamido-4-hydroxybenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(NC(=O)c2ccccc2)c1O
InChIInChI=1S/C13H12N2O5S/c14-10-6-9(21(18,19)20)7-11(12(10)16)15-13(17)8-4-2-1-3-5-8/h1-7,16H,14H2,(H,15,17)(H,18,19,20)
InChIKeyCUQJYQHDIVIFIF-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid

3-amino-5-benzamido-4-hydroxybenzenesulfonic acid (PubChem CID 3020562) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-benzamido-4-hydroxybenzenesulfonic acid
PubChem CID3020562
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name3-amino-5-benzamido-4-hydroxybenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(NC(=O)c2ccccc2)c1O
InChIInChI=1S/C13H12N2O5S/c14-10-6-9(21(18,19)20)7-11(12(10)16)15-13(17)8-4-2-1-3-5-8/h1-7,16H,14H2,(H,15,17)(H,18,19,20)
InChIKeyCUQJYQHDIVIFIF-UHFFFAOYSA-N
XLogP1.47
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-
CID 99501
N-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
4-(diethylsulfamoyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 3557212
(E)-N-(2-hydroxy-5-sulfamoylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6295909
N-(2-hydroxyphenyl)-3-{[(2-hydroxyphenyl)amino]sulfonyl}benzamide
CID 1099210
3-(dimethylsulfamoyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4524358
N-(2-hydroxyphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 16391242
N-(5-amino-2-hydroxy-phenyl)benzamide
CID 16728382
2-hydroxy-N-(3-sulfamoylphenyl)benzamide
CID 28392656
N-(2-hydroxyphenyl)-3-(1-pyrrolidinylsulfonyl)benzamide
CID 743030
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 24231026
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 25498558

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid (CID 3020562) is 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid is Nc1cc(S(=O)(=O)O)cc(NC(=O)c2ccccc2)c1O.
What is the InChIKey of 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid?
The InChIKey is CUQJYQHDIVIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c14-10-6-9(21(18,19)20)7-11(12(10)16)15-13(17)8-4-2-1-3-5-8/h1-7,16H,14H2,(H,15,17)(H,18,19,20).
What are the key properties of 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid?
3-amino-5-benzamido-4-hydroxybenzenesulfonic acid has a molecular weight of 308.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-benzamido-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 3020562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).