3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 508200
• Molecular Formular: C16H19N3O4S2
• Molecular Mass: 381.46976
• Monoisotopic Mass: 381.0816981
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C16H19N3O4S2/c20-13-5-8-19(11-13)25(22,23)14-3-1-2-12(10-14)16(21)18-6-4-15-17-7-9-24-15/h1-3,7,9-10,13,20H,4-6,8,11H2,(H,18,21)/t13-/m1/s1
• InChIKey: ILELCNROGWUWJI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0521056
• LogD (pH = 7.4): 0.05248506
• Log P: 0.05249002
• Molar Refractivity: 94.6907 cm^3
• Polarizability: 36.863388 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.48
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5