3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide

C6H6N4O7S — CID 127052516

IUPAC3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N4O7S/c7-4-1-3(18(16,17)8-10(14)15)2-5(6(4)11)9(12)13/h1-2,8,11H,7H2
InChIKeyDVGKINRDXAVWFD-UHFFFAOYSA-N
MW278.20 g/mol
LogP-0.65
Rot. Bonds4

About 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide

3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide (PubChem CID 127052516) has the molecular formula C6H6N4O7S and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide
PubChem CID127052516
Molecular FormulaC6H6N4O7S
Molecular Weight278.20 g/mol
Exact Mass278.00
IUPAC Name3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N4O7S/c7-4-1-3(18(16,17)8-10(14)15)2-5(6(4)11)9(12)13/h1-2,8,11H,7H2
InChIKeyDVGKINRDXAVWFD-UHFFFAOYSA-N
XLogP-0.65
TPSA178.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide (CID 127052516) is 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide is Nc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide?
The InChIKey is DVGKINRDXAVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O7S/c7-4-1-3(18(16,17)8-10(14)15)2-5(6(4)11)9(12)13/h1-2,8,11H,7H2.
What are the key properties of 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide?
3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide has a molecular weight of 278.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 127052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).