5-amino-2-(2-methylanilino)benzenesulfonic acid

C13H14N2O3S — CID 53423153

IUPAC5-amino-2-(2-methylanilino)benzenesulfonic acid
SMILESCc1ccccc1Nc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C13H14N2O3S/c1-9-4-2-3-5-11(9)15-12-7-6-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)
InChIKeyCDZMAELOOPVWRI-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.57
Rot. Bonds3

About 5-amino-2-(2-methylanilino)benzenesulfonic acid

5-amino-2-(2-methylanilino)benzenesulfonic acid (PubChem CID 53423153) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-amino-2-(2-methylanilino)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(2-methylanilino)benzenesulfonic acid
PubChem CID53423153
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-amino-2-(2-methylanilino)benzenesulfonic acid
SMILESCc1ccccc1Nc1ccc(N)cc1S(=O)(=O)O
InChIInChI=1S/C13H14N2O3S/c1-9-4-2-3-5-11(9)15-12-7-6-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)
InChIKeyCDZMAELOOPVWRI-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-methyl-2-(2-methylanilino)benzenesulfonamide
CID 103286687
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
5-amino-2-benzamidobenzenesulfonic acid
CID 19865734
5-amino-2-(2-cyano-3-methylanilino)benzenesulfonamide
CID 107802604
5-amino-2-(2-methylsulfanylanilino)benzenesulfonamide
CID 107643436
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
4,5-diamino-2-anilinobenzenesulfonic acid
CID 151889508
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
5-amino-2,3-dimethyl-N-(2-methylphenyl)benzenesulfonamide
CID 29288655
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
3-amino-N,N-dimethyl-4-(2-methylanilino)benzenesulfonamide
CID 43341118

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methylanilino)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(2-methylanilino)benzenesulfonic acid (CID 53423153) is 5-amino-2-(2-methylanilino)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(2-methylanilino)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(2-methylanilino)benzenesulfonic acid is Cc1ccccc1Nc1ccc(N)cc1S(=O)(=O)O.
What is the InChIKey of 5-amino-2-(2-methylanilino)benzenesulfonic acid?
The InChIKey is CDZMAELOOPVWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-4-2-3-5-11(9)15-12-7-6-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18).
What are the key properties of 5-amino-2-(2-methylanilino)benzenesulfonic acid?
5-amino-2-(2-methylanilino)benzenesulfonic 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 5-amino-2-(2-methylanilino)benzenesulfonic acid is sourced from PubChem (CID 53423153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).