sulfamoyl 4-aminobenzenesulfonate

C6H8N2O5S2 — CID 57096677

IUPACsulfamoyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OS(N)(=O)=O)cc1
InChIInChI=1S/C6H8N2O5S2/c7-5-1-3-6(4-2-5)14(9,10)13-15(8,11)12/h1-4H,7H2,(H2,8,11,12)
InChIKeyBNGDCQFTEMPWIV-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.82
Rot. Bonds3

About sulfamoyl 4-aminobenzenesulfonate

sulfamoyl 4-aminobenzenesulfonate (PubChem CID 57096677) has the molecular formula C6H8N2O5S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is sulfamoyl 4-aminobenzenesulfonate.

Molecular Properties

Compound Namesulfamoyl 4-aminobenzenesulfonate
PubChem CID57096677
Molecular FormulaC6H8N2O5S2
Molecular Weight252.27 g/mol
Exact Mass251.99
IUPAC Namesulfamoyl 4-aminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)OS(N)(=O)=O)cc1
InChIInChI=1S/C6H8N2O5S2/c7-5-1-3-6(4-2-5)14(9,10)13-15(8,11)12/h1-4H,7H2,(H2,8,11,12)
InChIKeyBNGDCQFTEMPWIV-UHFFFAOYSA-N
XLogP-0.82
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)sulfonyloxysulfonyl acetate
CID 21197310
CID 159358457
CID 159358457
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
[(E)-prop-1-enyl] 4-aminobenzenesulfonate
CID 91805655
4-aminobenzenesulfonamide;azanylidyneazanium
CID 21219865
4-aminobenzenesulfonamide;fluoromethane
CID 159574204
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
4-[(4-aminophenyl)sulfonimidoyl]aniline
CID 71513819
4-aminobenzenesulfonamide;fluoroform
CID 121362415
CID 158339073
CID 158339073
4-amino-N-methoxy-N-methylbenzenesulfonamide
CID 4962658

Frequently Asked Questions

What is the IUPAC name of sulfamoyl 4-aminobenzenesulfonate?
The IUPAC name of sulfamoyl 4-aminobenzenesulfonate (CID 57096677) is sulfamoyl 4-aminobenzenesulfonate.
What is the SMILES notation for sulfamoyl 4-aminobenzenesulfonate?
The canonical SMILES for sulfamoyl 4-aminobenzenesulfonate is Nc1ccc(S(=O)(=O)OS(N)(=O)=O)cc1.
What is the InChIKey of sulfamoyl 4-aminobenzenesulfonate?
The InChIKey is BNGDCQFTEMPWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S2/c7-5-1-3-6(4-2-5)14(9,10)13-15(8,11)12/h1-4H,7H2,(H2,8,11,12).
What are the key properties of sulfamoyl 4-aminobenzenesulfonate?
sulfamoyl 4-aminobenzenesulfonate has a molecular weight of 252.27 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfamoyl 4-aminobenzenesulfonate is sourced from PubChem (CID 57096677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).