N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 600017
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C17H25N5O3S/c1-2-22-10-8-12(9-11-22)18-13-6-7-14(13)21-26(23,24)16-5-3-4-15-17(16)20-25-19-15/h3-5,12-14,18,21H,2,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: RHCQBAGYYHHSOW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2,1,3-benzoxadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.27148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.357923
• LogD (pH = 7.4): -1.6602001
• Log P: -0.23231138
• Molar Refractivity: 98.9949 cm^3
• Polarizability: 40.12511 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.22
• LOG S: -2.0
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5