2-(diaminomethylideneamino)sulfonylbenzoic acid

C8H9N3O4S — CID 4159055

IUPAC2-(diaminomethylideneamino)sulfonylbenzoic acid
SMILESNC(N)=NS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C8H9N3O4S/c9-8(10)11-16(14,15)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKeyARFOAPSJPOCBKG-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.65
Rot. Bonds3

About 2-(diaminomethylideneamino)sulfonylbenzoic acid

2-(diaminomethylideneamino)sulfonylbenzoic acid (PubChem CID 4159055) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)sulfonylbenzoic acid
PubChem CID4159055
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name2-(diaminomethylideneamino)sulfonylbenzoic acid
SMILESNC(N)=NS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C8H9N3O4S/c9-8(10)11-16(14,15)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKeyARFOAPSJPOCBKG-UHFFFAOYSA-N
XLogP-0.65
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)sulfonylbenzoic acid?
The IUPAC name of 2-(diaminomethylideneamino)sulfonylbenzoic acid (CID 4159055) is 2-(diaminomethylideneamino)sulfonylbenzoic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)sulfonylbenzoic acid?
The canonical SMILES for 2-(diaminomethylideneamino)sulfonylbenzoic acid is NC(N)=NS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(diaminomethylideneamino)sulfonylbenzoic acid?
The InChIKey is ARFOAPSJPOCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c9-8(10)11-16(14,15)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11).
What are the key properties of 2-(diaminomethylideneamino)sulfonylbenzoic acid?
2-(diaminomethylideneamino)sulfonylbenzoic acid has a molecular weight of 243.24 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)sulfonylbenzoic acid is sourced from PubChem (CID 4159055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).