4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid

C9H12N4O7S2 — CID 90923415

IUPAC4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(NNN=CS(=O)(=O)O)c1
InChIInChI=1S/C9H12N4O7S2/c1-6(14)11-7-2-3-9(22(18,19)20)8(4-7)12-13-10-5-21(15,16)17/h2-5,12-13H,1H3,(H,11,14)(H,15,16,17)(H,18,19,20)
InChIKeyJYLYOVNPKBXZEC-UHFFFAOYSA-N
MW352.35 g/mol
LogP-0.36
Rot. Bonds6

About 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid

4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid (PubChem CID 90923415) has the molecular formula C9H12N4O7S2 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid
PubChem CID90923415
Molecular FormulaC9H12N4O7S2
Molecular Weight352.35 g/mol
Exact Mass352.01
IUPAC Name4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(NNN=CS(=O)(=O)O)c1
InChIInChI=1S/C9H12N4O7S2/c1-6(14)11-7-2-3-9(22(18,19)20)8(4-7)12-13-10-5-21(15,16)17/h2-5,12-13H,1H3,(H,11,14)(H,15,16,17)(H,18,19,20)
InChIKeyJYLYOVNPKBXZEC-UHFFFAOYSA-N
XLogP-0.36
TPSA174.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168516133
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
4-acetamidobenzenesulfonic acid chloride
CID 53446633
5-(4-acetamidophenyl)-2-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169334807
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
N-(5-acetamido-2-ethylphenyl)-2-methylpropanamide
CID 110459878
N-[3-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylphenyl]acetamide
CID 47062928
2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
CID 58112450
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6449851

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid (CID 90923415) is 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)c(NNN=CS(=O)(=O)O)c1.
What is the InChIKey of 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid?
The InChIKey is JYLYOVNPKBXZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O7S2/c1-6(14)11-7-2-3-9(22(18,19)20)8(4-7)12-13-10-5-21(15,16)17/h2-5,12-13H,1H3,(H,11,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid?
4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid has a molecular weight of 352.35 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-[2-(sulfomethylideneamino)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 90923415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).