N-[(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 480832
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc2c(nsn2)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H22N4O2S2/c1-3-4-12-9-19(10-15(12)18-23(2,20)21)8-11-5-6-13-14(7-11)17-22-16-13/h5-7,12,15,18H,3-4,8-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: ZBVRNBFDBAJEGK-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.024578411
• LogD (pH = 7.4): 1.6036929
• Log P: 1.891836
• Molar Refractivity: 92.2627 cm^3
• Polarizability: 37.479294 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -2.54
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5