N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase ID: 373637
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@@H](CC2)N)c(cc1)C)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O3S/c1-7-2-3-8(19(14,17)18)6-9(7)12(16)15-11-5-4-10(11)13/h2-3,6,10-11H,4-5,13H2,1H3,(H,15,16)(H2,14,17,18)/t10-,11+/m1/s1
• InChIKey: FRXDJBSQDGZLHI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-sulfamoylbenzamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-(aminosulfonyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.236725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.058586
• LogD (pH = 7.4): -1.9166732
• Log P: -0.3531571
• Molar Refractivity: 72.0634 cm^3
• Polarizability: 28.413511 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.49
• LOG S: -2.16
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 3