N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide

• ChemBase ID: 752982
• Molecular Formular: C17H24N2O5S2
• Molecular Mass: 400.51286
• Monoisotopic Mass: 400.11266388
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H]2[C@H]3C[C@@H](C2)CC3)ccc1)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)C)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H24N2O5S2/c1-25(21,22)8-7-18-26(23,24)15-4-2-3-14(11-15)17(20)19-16-10-12-5-6-13(16)9-12/h2-4,11-13,16,18H,5-10H2,1H3,(H,19,20)/t12-,13+,16+/m0/s1
• InChIKey: HOSIUDSCRUZYDM-WOSRLPQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide
• Synonyms: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-3-({[2-(methylsulfonyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09991316
• LogD (pH = 7.4): 0.0986577
• Log P: 0.09992943
• Molar Refractivity: 98.7863 cm^3
• Polarizability: 39.662533 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -3.02
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 6