1-(4-chlorobenzenesulfonyl)-3-(4-cyano-3-methyl-1H-pyrazol-5-yl)-1-sodiourea hydrate

• ChemBase ID: 154989
• Molecular Formular: C12H11ClN5NaO4S
• Molecular Mass: 379.75461
• Monoisotopic Mass: 379.01179682
• SMILES: Cc1c(c([nH]n1)NC(=O)N([Na])S(=O)(=O)c1ccc(cc1)Cl)C#N.O
• Canonical SMILES: N#Cc1c([nH]nc1C)NC(=O)N(S(=O)(=O)c1ccc(cc1)Cl)[Na].O
• InChI: InChI=1S/C12H10ClN5O3S.Na.H2O/c1-7-10(6-14)11(17-16-7)15-12(19)18-22(20,21)9-4-2-8(13)3-5-9;;/h2-5H,1H3,(H3,15,16,17,18,19);;1H2/q;+1;/p-1
• InChIKey: HLHPDQXMLDUDQV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-3-(4-cyano-3-methyl-1H-pyrazol-5-yl)-1-sodiourea hydrate
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-3-(4-cyano-5-methyl-2H-pyrazol-3-yl)-1-sodiourea hydrate
• Synonyms: 4-Chloro-N-[[(4-cyano-3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]carbonyl]benzenesulfonamide sodium salt hydrate; SM-19712 hydrate

Database IDs

• CAS Number: 194542-56-8(anhydrous)
• PubChem SID: 162249127
• PubChem CID: 71312044

CALCULATED PROPERTIES

• Acid pKa: 11.492796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4110725
• LogD (pH = 7.4): 0.41116416
• Log P: 0.4112
• Molar Refractivity: 80.1722 cm^3
• Polarizability: 32.379875 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL; H2O: ≥20 mg/mL
• Apperance: off-white to light brown powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H13ClN5NaO3S · xH2O

DETAILS

Sigma Aldrich - S3445

Biochem/physiol Actions
Nonpeptide, potent and selective endothelin converting enzyme inhibitor.