4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonyl]-5-methyl-2,1,3-benzothiadiazole

• ChemBase ID: 533686
• Molecular Formular: C15H17N3O2S2
• Molecular Mass: 335.44438
• Monoisotopic Mass: 335.0762188
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)N1C[C@@H]3[C@H](C1)CC=CC3)nsn2
• InChI: InChI=1S/C15H17N3O2S2/c1-10-6-7-13-14(17-21-16-13)15(10)22(19,20)18-8-11-4-2-3-5-12(11)9-18/h2-3,6-7,11-12H,4-5,8-9H2,1H3/t11-,12+
• InChIKey: WQTKPHGMSUBERN-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonyl]-5-methyl-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-sulfonyl]-5-methyl-2,1,3-benzothiadiazole
• Synonyms: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylsulfonyl]-5-methyl-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.882912
• LogD (pH = 7.4): 2.8829122
• Log P: 2.8829122
• Molar Refractivity: 88.5335 cm^3
• Polarizability: 34.891552 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -4.5
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1