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[ CAS No. 144-80-9 ] {[proInfo.proName]}

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Chemical Structure| 144-80-9
Chemical Structure| 144-80-9
Structure of 144-80-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 144-80-9 ]

CAS No. :144-80-9 MDL No. :MFCD00066501
Formula : C8H10N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :SKIVFJLNDNKQPD-UHFFFAOYSA-N
M.W : 214.24 Pubchem ID :5320
Synonyms :
Sulphacetamide;Acetosulfamine;Sebizon;Region;NSC63871
Chemical Name :N-((4-Aminophenyl)sulfonyl)acetamide

Calculated chemistry of [ 144-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.75
TPSA : 97.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : -0.12
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : 0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.68
Solubility : 44.5 mg/ml ; 0.208 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 53.1 mg/ml ; 0.248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.94 mg/ml ; 0.00439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 144-80-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 144-80-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 144-80-9 ]

[ 144-80-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 632-80-4 ]
  • [ 144-80-9 ]
  • [ 101422-41-7 ]
  • 2
  • [ 97-08-5 ]
  • [ 144-80-9 ]
  • 4-(3-nitro-4-chlorophenylsulfonamido)-sulfacetamide [ No CAS ]
  • 3
  • [ 652-12-0 ]
  • [ 144-80-9 ]
  • [ 1383537-79-8 ]
YieldReaction ConditionsOperation in experiment
39.49% With acetic acid; at 120℃; General procedure: The compounds were prepared through condensation reaction between 0.001 mol tetrafluorophthalic anhydride and 0.001 mol sulfonamides in 5 mL acetic acid under reflux at 120 C for 3-4 h. Then 20 mL distilled water was added into the reaction media. The compounds were filtered and recrystallized in ethanol.
  • 4
  • [ 10250-64-3 ]
  • [ 144-80-9 ]
  • N-[4-(acetamidosulfonyl)phenyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With 3-Methylpyridine; methanesulfonyl chloride; In acetonitrile; at 0 - 20℃; for 1h; Example 21. Synthesis of N-(4-(N-acetylsulfamoyl)phenyl)-l-methyl-3 -phenyl- 1H- pyrazole-5-carboxamide, 1-97 1-97 [00369] Methanesulfonyl chloride (0.05 ml, 0.65 mmol) was added to a stirred mixture of N- [(4-aminophenyl)sulfonyl]acetamide (100 mg, 0.47 mmol), l-methyl-3 -phenyl- lH-pyrazole-5- carboxylic acid (94mg, 0.47 mmol) and 3-picoline (0.14ml, 1.4 mmol) in MeCN (dry, 5ml) at 0C. After addition the reaction mixture was allowed to reach rt and stirred for lh. The reaction crude was partitioned between DCM (75ml) and water (50ml). The aqueous layer was further extracted with DCM (2 x 50ml) and the combined layers were evaporated to afford a material which was purified by prep HPLC (MeCN /Water, 0.1% formic acid) to obtain 102mg (55%) of N-[4-(acetamidosulfonyl)phenyl] -l-methyl-3 -phenyl- lH-pyrazole-5-carboxamide 1-97 as a colourless solid. 1H NMR (500 MHz, DMSO-d6) delta 12.01 (s, 1H), 10.68 (s, 1H), 7.98 (d, J = 8.9 Hz, 2H), 7.92 (d, J = 8.8 Hz, 2H), 7.82 (d, J = 7.3 Hz, 2H), 7.52 (s, 1H), 7.46 (t, J = 7.7 Hz, 2H), 7.35 (t, 1H), 4.15 (s, 3H), 1.92 (s, 3H).
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