N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 730177
• Molecular Formular: C13H18N4O3S2
• Molecular Mass: 342.43702
• Monoisotopic Mass: 342.08203246
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C13H18N4O3S2/c1-8-3-4-11-12(15-21-14-11)13(8)22(19,20)16-9-5-10(7-18)17(2)6-9/h3-4,9-10,16,18H,5-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: DQTANRCSDSERLH-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1274
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8785584
• LogD (pH = 7.4): 0.5874947
• Log P: 0.70851123
• Molar Refractivity: 85.1844 cm^3
• Polarizability: 34.365696 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -2.7
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3