sulfadicramide (CED0049221)

Record Information

Version

1.0

Creation Date

2016-06-03 10:21:43 UTC

Update Date

2026-08-18 10:25:06 UTC

SynCED ID

CED0049221

Secondary Accession Numbers

CHEM042876

Identification

Common Name

sulfadicramide

Class

Small Molecule

Description

Sulfadicramide is an organic compound with the formula C11H14N2O3S and an average molecular weight of 254.30 g/mol. It is found in or released from healthcare, pharmaceuticals & veterinary products (antibiotics) as well as food, food processing & cookware (food preservation). Recorded exposure routes for the compound include inhalation and oral intake. Sulfadicramide belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Irgamid	Kegg
Sulphadicramide	Generator
N'-(3,3-dimethylacroyl)sulphanilamide	MeSH

Chemical Formula

C₁₁H₁₄N₂O₃S

Average Molecular Mass

254.300 g/mol

Monoisotopic Mass

254.073 g/mol

CAS Registry Number

115-68-4

IUPAC Name

N-(4-aminobenzenesulfonyl)-3-methylbut-2-enimidic acid

Traditional Name

irgamid

SMILES

CC(C)=CC(O)=NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

InChI Key

XRVJPLDTMUSSDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.27 g/L	ALOGPS
logP	0.82	ALOGPS
logP	1.49	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.41 m³·mol⁻¹	ChemAxon
Polarizability	25.5 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum	splash10-053r-9110000000-0154a31c06d77e8545b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0290000000-a6063357d96770c371d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-6590000000-96cd9aa74ee260a0712a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aru-9100000000-92b6627baaef576bbe26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-349e65ea2451bcaf23cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-9470000000-02960de9df55ebe11618	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9100000000-2fd94a6d7353e4e74547	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1582.0 Log mg/kg [890:2800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.008 Supporting Reference Compounds 68 E-value 62.3572
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0047 Supporting Reference Compounds 41 E-value 36.9784
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0142 Supporting Reference Compounds 157 E-value 110.857
Click to view 3D structure	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	P96878	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.382 Statistical Significance 0.0076 Supporting Reference Compounds 38 E-value 59.4768
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.382 Statistical Significance 0.0199 Supporting Reference Compounds 172 E-value 154.998
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.382 Statistical Significance 0.0202 Supporting Reference Compounds 193 E-value 156.944
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.382 Statistical Significance 0.041 Supporting Reference Compounds 472 E-value 319.26
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.382 Statistical Significance 0.0314 Supporting Reference Compounds 372 E-value 244.758
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.382 Statistical Significance 0.0086 Supporting Reference Compounds 64 E-value 67.2617
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.382 Statistical Significance 0.0355 Supporting Reference Compounds 407 E-value 276.754
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.382 Statistical Significance 0.0042 Supporting Reference Compounds 35 E-value 32.3853
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.382 Statistical Significance 0.0033 Supporting Reference Compounds 30 E-value 25.6902
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.382 Statistical Significance 0.0066 Supporting Reference Compounds 70 E-value 51.0691
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.382 Statistical Significance 0.0321 Supporting Reference Compounds 332 E-value 249.896
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.382 Statistical Significance 0.007 Supporting Reference Compounds 55 E-value 54.4945
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.382 Statistical Significance 0.0126 Supporting Reference Compounds 151 E-value 98.2457
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.382 Statistical Significance 0.0085 Supporting Reference Compounds 78 E-value 66.1718
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0232 Supporting Reference Compounds 242 E-value 180.377
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0049 Supporting Reference Compounds 40 E-value 38.3797
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0051 Supporting Reference Compounds 44 E-value 40.0145
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0049 Supporting Reference Compounds 38 E-value 38.0683
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0077 Supporting Reference Compounds 46 E-value 60.2553
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0048 Supporting Reference Compounds 43 E-value 37.0562
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0067 Supporting Reference Compounds 60 E-value 52.5482
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0049 Supporting Reference Compounds 41 E-value 38.3797