2-amino-4-sulfamoylbenzenesulfonic acid

C6H8N2O5S2 — CID 152765505

IUPAC2-amino-4-sulfamoylbenzenesulfonic acid
SMILESNc1cc(S(N)(=O)=O)ccc1S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13)
InChIKeyNROUQNCFMSFRMS-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.84
Rot. Bonds2

About 2-amino-4-sulfamoylbenzenesulfonic acid

2-amino-4-sulfamoylbenzenesulfonic acid (PubChem CID 152765505) has the molecular formula C6H8N2O5S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-4-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-sulfamoylbenzenesulfonic acid
PubChem CID152765505
Molecular FormulaC6H8N2O5S2
Molecular Weight252.27 g/mol
Exact Mass251.99
IUPAC Name2-amino-4-sulfamoylbenzenesulfonic acid
SMILESNc1cc(S(N)(=O)=O)ccc1S(=O)(=O)O
InChIInChI=1S/C6H8N2O5S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13)
InChIKeyNROUQNCFMSFRMS-UHFFFAOYSA-N
XLogP-0.84
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.84
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-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-fluoro-4-sulfamoylbenzenesulfonic acid
CID 174894500
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
sodium 2-amino-4-sulfamoylphenolate
CID 102504170
3-amino-4-sulfanylbenzenesulfonamide
CID 43298928
2-amino-4-(aminomethyl)benzenesulfonic acid
CID 18798206
3-amino-4-(hydroxymethyl)benzenesulfonamide
CID 67323774
2-amino-4-methanehydrazonoylbenzenesulfonic acid
CID 168530964
2-amino-4-phosphonobenzenesulfonic acid
CID 20723683
2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54080223
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-amino-4-sulfamoylbenzenesulfonic acid (CID 152765505) is 2-amino-4-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-amino-4-sulfamoylbenzenesulfonic acid is Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-sulfamoylbenzenesulfonic acid?
The InChIKey is NROUQNCFMSFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H2,8,9,10)(H,11,12,13).
What are the key properties of 2-amino-4-sulfamoylbenzenesulfonic acid?
2-amino-4-sulfamoylbenzenesulfonic acid has a molecular weight of 252.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 152765505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).