Basic information
- CAS
17560-54-2- Standard SMILES
CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O- InChIKey
YUHXSVUWDBFINU-UHFFFAOYSA-N- Molecular formula
- C9H9ClN2O5S
- Average molar mass
- 292.7 g/mol
- Monoisotopic mass
- 291.9920703
Names & identifiers
- Preferred name
- 2-(Acetylamino)-5-(aminosulfonyl)-4-chlorobenzoic acid
- IUPAC
- 2-acetamido-4-chloro-5-sulfamoylbenzoic acid
- English name
- 2-(acetylamino)-5-(aminosulphonyl)-4-chlorobenzoic acid
- Molecular formula
- C9H9ClN2O5S
- Molecular weight
- 292.7
Names & synonyms
2-(Acetylamino)-5-(aminosulphonyl)-4-chlorobenzoic acid24G2S82BCD2-(Acetylamino)-5-(aminosulfonyl)-4-chlorobenzoic acidDTXSID50170005N-ACETYL-4-CHLORO-5-SULFAMOYLANTHRANILIC ACIDBenzoic acid, 2-(acetylamino)-5-(aminosulfonyl)-4-chloro-RefChem:84548DTXCID109249617560-54-22-acetamido-4-chloro-5-sulfamoylbenzoic acid4-CHLORO-2-ACETAMIDO-5-SULFAMOYLBENZOIC ACIDEINECS 241-540-9
Show more names
2-(Acetylamino)-4-chloro-5-(sulfamoyl)benzoic acid
METOLAZONE_met006UNII-24G2S82BCDSCHEMBL10721376YUHXSVUWDBFINU-UHFFFAOYSA-NMFCD09952454SY574278DB-065111NS00025761
Database identifiers
- CAS
17560-54-2- PubChem CID
- 87153
- DTXSID
DTXSID50170005- UNII
- 24G2S82BCD
- EC Number
- 241-540-9
- Nikkaji
- J287.078I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
Collision Cross Section154.68 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 254 · 254-256 °C
- Density
- 1.663 · 1.663±0.06 g/cm3(Predicted)
- pka
- 2.73 · 2.73±0.10(Predicted)
- FDA UNII
- 24 G2S82BCD · 24G2S82BCD
Chemistry & industry
Suppliers1 total
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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