N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 510660
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C16H21N3O3S/c1-10-3-4-12(15-9-18-11(2)22-15)7-16(10)23(20,21)19-14-6-5-13(17)8-14/h3-4,7,9,13-14,19H,5-6,8,17H2,1-2H3/t13-,14-/m1/s1
• InChIKey: STDSXQKCNNBESL-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.396615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2806044
• LogD (pH = 7.4): -1.7040707
• Log P: 0.2742907
• Molar Refractivity: 88.0142 cm^3
• Polarizability: 36.068203 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -1.58
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 3