4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 464495
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N2O3S/c14-19(17,18)12-5-2-10(3-6-12)13(16)15-8-9-1-4-11(15)7-9/h2-3,5-6,9,11H,1,4,7-8H2,(H2,14,17,18)/t9-,11-/m0/s1
• InChIKey: XBCAGUFYTJIKEW-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzenesulfonamide
• Synonyms: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6788282
• LogD (pH = 7.4): 0.6777414
• Log P: 0.6788421
• Molar Refractivity: 71.6399 cm^3
• Polarizability: 28.07335 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.78
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2