sulfaguanole (CED0068396)

Record Information

Version

1.0

Creation Date

2016-06-03 10:21:48 UTC

Update Date

2026-08-18 18:17:33 UTC

Accession Number

CHEM042877

Identification

Common Name

sulfaguanole

Class

Small Molecule

Description

Sulfaguanole is an organic compound with the formula C12H15N5O3S and an average molecular weight of 309.34 g/mol. Sulfaguanole belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized as a benzenoid. This substance is found in or released from healthcare, pharmaceuticals, and veterinary products used as antibiotics. Recorded exposure routes for this compound include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Sulphaguanole	Generator

Chemical Formula

C₁₂H₁₅N₅O₃S

Average Molecular Mass

309.340 g/mol

Monoisotopic Mass

309.090 g/mol

CAS Registry Number

27031-08-9

IUPAC Name

N'-(4-aminobenzenesulfonyl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine

Traditional Name

N'-(4-aminobenzenesulfonyl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine

SMILES

CC1=C(C)N=C(NC(=N)NS(=O)(=O)C2=CC=C(N)C=C2)O1

InChI Identifier

InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17)

InChI Key

IJZUQDQOAFUFJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
2,4,5-trisubstituted 1,3-oxazole
Aniline or substituted anilines
Azole
Oxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Guanidine
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Primary amine
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	0.92	ALOGPS
logP	0.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.01 m³·mol⁻¹	ChemAxon
Polarizability	30.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-044i-0953000000-568482657e4dfe90b8f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06dj-4930000000-f47c9f55446d2094d53a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002g-9200000000-5f657faa5ab1b3bf1335	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-2369000000-542c2b98cf869c884b1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-2961000000-a0ff1f13a63348b3c7bf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-09a34192f13bd9a710b3	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2689.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	211.828
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	230.512
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	62.3572
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	296.995
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	22.8877
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	43.2063
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	215.253
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	95.8324
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	137.715
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	38.4575
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	40.7151
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	40.4037
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	41.7272
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	65.3155
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	39.1582
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	56.5964
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	40.4037
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	67.4174
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	39.1582
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	61.6566
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	121.211
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	83.5322
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	520.266
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	282.748
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	223.739