N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 363358
• Molecular Formular: C12H16N4O2S2
• Molecular Mass: 312.41104
• Monoisotopic Mass: 312.07146777
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C12H16N4O2S2/c1-7-2-5-10-11(15-19-14-10)12(7)20(17,18)16-9-4-3-8(13)6-9/h2,5,8-9,16H,3-4,6,13H2,1H3/t8-,9-/m1/s1
• InChIKey: AQUZJGKCEOWTSV-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.066084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7562754
• LogD (pH = 7.4): -0.98640543
• Log P: 0.47210145
• Molar Refractivity: 78.3328 cm^3
• Polarizability: 31.879025 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -1.32
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2