3-[acetyl(cyano)amino]benzenesulfonic acid

C9H8N2O4S — CID 88527115

IUPAC3-[acetyl(cyano)amino]benzenesulfonic acid
SMILESCC(=O)N(C#N)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8N2O4S/c1-7(12)11(6-10)8-3-2-4-9(5-8)16(13,14)15/h2-5H,1H3,(H,13,14,15)
InChIKeyXCICVTZQIGGKPJ-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.77
Rot. Bonds2

About 3-[acetyl(cyano)amino]benzenesulfonic acid

3-[acetyl(cyano)amino]benzenesulfonic acid (PubChem CID 88527115) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 3-[acetyl(cyano)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[acetyl(cyano)amino]benzenesulfonic acid
PubChem CID88527115
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name3-[acetyl(cyano)amino]benzenesulfonic acid
SMILESCC(=O)N(C#N)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H8N2O4S/c1-7(12)11(6-10)8-3-2-4-9(5-8)16(13,14)15/h2-5H,1H3,(H,13,14,15)
InChIKeyXCICVTZQIGGKPJ-UHFFFAOYSA-N
XLogP0.77
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[hydroxy(oxido)amino]benzenesulfonic acid
CID 163168540
N-cyano-N-[3-(3-hydroxypropyl)phenyl]acetamide
CID 173327930
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
CID 87378552
CID 87378552
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
benzenesulfonic acid;N-methylacetamide
CID 174615410
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
3-(methylaminomethyl)benzenesulfonic acid
CID 19897302
3-propanoylbenzenesulfonic acid
CID 148597255
sodium;hydride;3-sulfobenzoic acid
CID 172995778

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(cyano)amino]benzenesulfonic acid?
The IUPAC name of 3-[acetyl(cyano)amino]benzenesulfonic acid (CID 88527115) is 3-[acetyl(cyano)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[acetyl(cyano)amino]benzenesulfonic acid?
The canonical SMILES for 3-[acetyl(cyano)amino]benzenesulfonic acid is CC(=O)N(C#N)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[acetyl(cyano)amino]benzenesulfonic acid?
The InChIKey is XCICVTZQIGGKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c1-7(12)11(6-10)8-3-2-4-9(5-8)16(13,14)15/h2-5H,1H3,(H,13,14,15).
What are the key properties of 3-[acetyl(cyano)amino]benzenesulfonic acid?
3-[acetyl(cyano)amino]benzenesulfonic acid has a molecular weight of 240.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(cyano)amino]benzenesulfonic acid is sourced from PubChem (CID 88527115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).