4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid

C13H13NO5S2 — CID 21052319

IUPAC4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C13H13NO5S2/c1-10-3-2-4-13(9-10)20(15,16)14-11-5-7-12(8-6-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19)
InChIKeyVBRZDHJJEZUDCV-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds4

About 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid

4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 21052319) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
PubChem CID21052319
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C13H13NO5S2/c1-10-3-2-4-13(9-10)20(15,16)14-11-5-7-12(8-6-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19)
InChIKeyVBRZDHJJEZUDCV-UHFFFAOYSA-N
XLogP2.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
N-[4-(4-hydroxyphenyl)phenyl]-3-methylbenzenesulfonamide
CID 53324532
3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
N-[4-(1-hydroxyethyl)phenyl]-3-methylbenzenesulfonamide
CID 43508584
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
3-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113094332
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
N-(2-hydroxy-6-methylphenyl)-3-methylbenzenesulfonamide
CID 54909431
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-methyl-N-(4-pyridin-4-yloxyphenyl)benzenesulfonamide
CID 47088040
1-N-methyl-3-N-(4-methylphenyl)benzene-1,3-disulfonamide
CID 49186392
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid (CID 21052319) is 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid is Cc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is VBRZDHJJEZUDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-10-3-2-4-13(9-10)20(15,16)14-11-5-7-12(8-6-11)21(17,18)19/h2-9,14H,1H3,(H,17,18,19).
What are the key properties of 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid?
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 327.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 21052319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).