4,5-diamino-2-anilinobenzenesulfonic acid

C12H13N3O3S — CID 151889508

IUPAC4,5-diamino-2-anilinobenzenesulfonic acid
SMILESNc1cc(Nc2ccccc2)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C12H13N3O3S/c13-9-6-11(15-8-4-2-1-3-5-8)12(7-10(9)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)
InChIKeySQLASNMYZHRDBQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.84
Rot. Bonds3

About 4,5-diamino-2-anilinobenzenesulfonic acid

4,5-diamino-2-anilinobenzenesulfonic acid (PubChem CID 151889508) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4,5-diamino-2-anilinobenzenesulfonic acid.

Molecular Properties

Compound Name4,5-diamino-2-anilinobenzenesulfonic acid
PubChem CID151889508
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4,5-diamino-2-anilinobenzenesulfonic acid
SMILESNc1cc(Nc2ccccc2)c(S(=O)(=O)O)cc1N
InChIInChI=1S/C12H13N3O3S/c13-9-6-11(15-8-4-2-1-3-5-8)12(7-10(9)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)
InChIKeySQLASNMYZHRDBQ-UHFFFAOYSA-N
XLogP1.84
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid
CID 3793232
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
N-phenylaniline;sulfuric acid
CID 11486
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
CID 152936105
CID 18729046
CID 18729046
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
CID 18343804
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
2-anilino-5-diazoniobenzenesulfonate
CID 177466574

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-anilinobenzenesulfonic acid?
The IUPAC name of 4,5-diamino-2-anilinobenzenesulfonic acid (CID 151889508) is 4,5-diamino-2-anilinobenzenesulfonic acid.
What is the SMILES notation for 4,5-diamino-2-anilinobenzenesulfonic acid?
The canonical SMILES for 4,5-diamino-2-anilinobenzenesulfonic acid is Nc1cc(Nc2ccccc2)c(S(=O)(=O)O)cc1N.
What is the InChIKey of 4,5-diamino-2-anilinobenzenesulfonic acid?
The InChIKey is SQLASNMYZHRDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-9-6-11(15-8-4-2-1-3-5-8)12(7-10(9)14)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18).
What are the key properties of 4,5-diamino-2-anilinobenzenesulfonic acid?
4,5-diamino-2-anilinobenzenesulfonic acid has a molecular weight of 279.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-anilinobenzenesulfonic acid is sourced from PubChem (CID 151889508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).