N-(2-amino-2-phenylethyl)-1-methyl-1H-pyrazole-4-sulfonamide hydrochloride

• ChemBase ID: 243089
• Molecular Formular: C12H17ClN4O2S
• Molecular Mass: 316.80698
• Monoisotopic Mass: 316.07607448
• SMILES: S(=O)(=O)(c1cn(nc1)C)NCC(c1ccccc1)N.Cl
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)NCC(c1ccccc1)N.Cl
• InChI: InChI=1S/C12H16N4O2S.ClH/c1-16-9-11(7-14-16)19(17,18)15-8-12(13)10-5-3-2-4-6-10;/h2-7,9,12,15H,8,13H2,1H3;1H
• InChIKey: DOIUJNHKZWVOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-2-phenylethyl)-1-methyl-1H-pyrazole-4-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-amino-2-phenylethyl)-1-methylpyrazole-4-sulfonamide hydrochloride
• Synonyms: N-(2-amino-2-phenylethyl)-1-methyl-1H-pyrazole-4-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578587
• PubChem SID: 164298999
• PubChem CID: 71757160

CALCULATED PROPERTIES

• Acid pKa: 9.25484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.585303
• LogD (pH = 7.4): -1.0895232
• Log P: -0.13358471
• Molar Refractivity: 84.2486 cm^3
• Polarizability: 29.000107 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%