N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 314971
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cccc2c1nsn2)C
• InChI: InChI=1S/C13H18N4O2S2/c1-8(2)14-9-6-7-10(9)17-21(18,19)12-5-3-4-11-13(12)16-20-15-11/h3-5,8-10,14,17H,6-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: KONHXLSJDNODPW-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1963277
• LogD (pH = 7.4): 0.200067
• Log P: 1.3315372
• Molar Refractivity: 82.3682 cm^3
• Polarizability: 33.79121 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -1.65
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4