2-(4-aminoanilino)-5-methylbenzenesulfonic acid

C13H14N2O3S — CID 59946596

IUPAC2-(4-aminoanilino)-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2ccc(N)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-9-2-7-12(13(8-9)19(16,17)18)15-11-5-3-10(14)4-6-11/h2-8,15H,14H2,1H3,(H,16,17,18)
InChIKeyKWJCYUIWOVGLSC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.57
Rot. Bonds3

About 2-(4-aminoanilino)-5-methylbenzenesulfonic acid

2-(4-aminoanilino)-5-methylbenzenesulfonic acid (PubChem CID 59946596) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(4-aminoanilino)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-aminoanilino)-5-methylbenzenesulfonic acid
PubChem CID59946596
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(4-aminoanilino)-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2ccc(N)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-9-2-7-12(13(8-9)19(16,17)18)15-11-5-3-10(14)4-6-11/h2-8,15H,14H2,1H3,(H,16,17,18)
InChIKeyKWJCYUIWOVGLSC-UHFFFAOYSA-N
XLogP2.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
CID 18343804
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
2-formamido-5-methylbenzenesulfonic acid
CID 168651388
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
2-N-(4-aminophenyl)-4-methylbenzene-1,2-diamine;dihydrochloride
CID 70626485
methanesulfonic acid;4-methylaniline
CID 175567140
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
CID 152936105
2-chloro-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 43148771
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-5-methylbenzenesulfonic acid?
The IUPAC name of 2-(4-aminoanilino)-5-methylbenzenesulfonic acid (CID 59946596) is 2-(4-aminoanilino)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-aminoanilino)-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-(4-aminoanilino)-5-methylbenzenesulfonic acid is Cc1ccc(Nc2ccc(N)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(4-aminoanilino)-5-methylbenzenesulfonic acid?
The InChIKey is KWJCYUIWOVGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-2-7-12(13(8-9)19(16,17)18)15-11-5-3-10(14)4-6-11/h2-8,15H,14H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-aminoanilino)-5-methylbenzenesulfonic acid?
2-(4-aminoanilino)-5-methylbenzenesulfonic acid has a molecular weight of 278.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 59946596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).