3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 750389
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(NC(C1=CCCCC1)C)c1cc(C(=O)NCCN(C)C)ccc1
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)S(=O)(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-15(16-8-5-4-6-9-16)21-26(24,25)18-11-7-10-17(14-18)19(23)20-12-13-22(2)3/h7-8,10-11,14-15,21H,4-6,9,12-13H2,1-3H3,(H,20,23)
• InChIKey: BXKINUOHSQCAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 3-{[(1-cyclohex-1-en-1-ylethyl)amino]sulfonyl}-N-[2-(dimethylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7879901
• LogD (pH = 7.4): 0.9594822
• Log P: 1.9294392
• Molar Refractivity: 106.0436 cm^3
• Polarizability: 41.09034 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.44
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7