N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 675441
• Molecular Formular: C17H23N3O2S2
• Molecular Mass: 365.51342
• Monoisotopic Mass: 365.12316899
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C17H23N3O2S2/c1-11-18-16-7-6-13(10-17(16)23-11)24(21,22)20-15-9-8-14(15)19-12-4-2-3-5-12/h6-7,10,12,14-15,19-20H,2-5,8-9H2,1H3/t14-,15+/m1/s1
• InChIKey: FMOQUXMKHFSYLS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-methyl-1,3-benzothiazole-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55856943
• LogD (pH = 7.4): 0.6763796
• Log P: 2.2122796
• Molar Refractivity: 94.643 cm^3
• Polarizability: 39.30663 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -2.82
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4