3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid

C8H10N4O4S — CID 506097

IUPAC3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C8H10N4O4S/c9-8(10)12-5-3-4(7(13)14)1-2-6(5)17(11,15)16/h1-3H,(H,13,14)(H4,9,10,12)(H2,11,15,16)
InChIKeyLJWMYHLAWOGKHN-UHFFFAOYSA-N
MW258.26 g/mol
LogP-1.06
Rot. Bonds3

About 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid

3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid (PubChem CID 506097) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid
PubChem CID506097
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid
SMILESNC(N)=Nc1cc(C(=O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C8H10N4O4S/c9-8(10)12-5-3-4(7(13)14)1-2-6(5)17(11,15)16/h1-3H,(H,13,14)(H4,9,10,12)(H2,11,15,16)
InChIKeyLJWMYHLAWOGKHN-UHFFFAOYSA-N
XLogP-1.06
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid (CID 506097) is 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid is NC(N)=Nc1cc(C(=O)O)ccc1S(N)(=O)=O.
What is the InChIKey of 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid?
The InChIKey is LJWMYHLAWOGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4S/c9-8(10)12-5-3-4(7(13)14)1-2-6(5)17(11,15)16/h1-3H,(H,13,14)(H4,9,10,12)(H2,11,15,16).
What are the key properties of 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid?
3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid has a molecular weight of 258.26 g/mol, XLogP of -1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-sulfamoylbenzoic acid is sourced from PubChem (CID 506097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).