3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide

C13H14N2O4S — CID 107699434

IUPAC3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(O)c(N)c2)cc1O
InChIInChI=1S/C13H14N2O4S/c1-8-2-3-9(6-13(8)17)15-20(18,19)10-4-5-12(16)11(14)7-10/h2-7,15-17H,14H2,1H3
InChIKeyBBKZCXOXJGJPRZ-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.79
Rot. Bonds3

About 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide

3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide (PubChem CID 107699434) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
PubChem CID107699434
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(O)c(N)c2)cc1O
InChIInChI=1S/C13H14N2O4S/c1-8-2-3-9(6-13(8)17)15-20(18,19)10-4-5-12(16)11(14)7-10/h2-7,15-17H,14H2,1H3
InChIKeyBBKZCXOXJGJPRZ-UHFFFAOYSA-N
XLogP1.79
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.79
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'}

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Related Compounds

4-amino-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 107699512
N-(3-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 64794059
3-amino-N-(3,5-dimethylphenyl)-4-hydroxybenzenesulfonamide
CID 30053987
3-amino-N-(3-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 61168279
3-amino-4-hydroxy-N-phenylbenzenesulfonamide;hydrochloride
CID 3018876
3-amino-N-(4-chloro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 107620728
3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114837025
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
3-fluoro-N-(3-hydroxy-4-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 67557776
3-amino-4-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 29298458
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide (CID 107699434) is 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(O)c(N)c2)cc1O.
What is the InChIKey of 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The InChIKey is BBKZCXOXJGJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-2-3-9(6-13(8)17)15-20(18,19)10-4-5-12(16)11(14)7-10/h2-7,15-17H,14H2,1H3.
What are the key properties of 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide has a molecular weight of 294.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 107699434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).