2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid

C13H14N2O5S2 — CID 54080223

IUPAC2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c(N)c2)cc1
InChIInChI=1S/C13H14N2O5S2/c1-9-2-5-11(6-3-9)21(16,17)15-10-4-7-13(12(14)8-10)22(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20)
InChIKeyMMORMBSIOPPSAN-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid

2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 54080223) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
PubChem CID54080223
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC Name2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c(N)c2)cc1
InChIInChI=1S/C13H14N2O5S2/c1-9-2-5-11(6-3-9)21(16,17)15-10-4-7-13(12(14)8-10)22(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20)
InChIKeyMMORMBSIOPPSAN-UHFFFAOYSA-N
XLogP1.62
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.62
H-Bond Donors ≤ 53
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

2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-amino-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 107699512

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid (CID 54080223) is 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)c(N)c2)cc1.
What is the InChIKey of 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is MMORMBSIOPPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-9-2-5-11(6-3-9)21(16,17)15-10-4-7-13(12(14)8-10)22(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20).
What are the key properties of 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 342.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 54080223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).