5-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]thiophene-2-sulfonamide

• ChemBase ID: 486255
• Molecular Formular: C13H13ClN2O3S2
• Molecular Mass: 344.83692
• Monoisotopic Mass: 344.00561197
• SMILES: S(=O)(=O)(c1sc(c2c3c(cc(c2)Cl)CC(O3)CN)cc1)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C13H13ClN2O3S2/c14-8-3-7-4-9(6-15)19-13(7)10(5-8)11-1-2-12(20-11)21(16,17)18/h1-3,5,9H,4,6,15H2,(H2,16,17,18)
• InChIKey: RVPWXKRFVVSZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]thiophene-2-sulfonamide
• IUPAC Traditional name: 5-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]thiophene-2-sulfonamide
• Synonyms: 5-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.722601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0239917
• LogD (pH = 7.4): 0.15524898
• Log P: 1.2450621
• Molar Refractivity: 81.5995 cm^3
• Polarizability: 34.06816 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -1.65
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3