1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide

• ChemBase ID: 677666
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(S(=O)(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H22N4O2S/c1-12-20-18(11-22(12)2)25(23,24)19-10-13-7-8-17-15(9-13)14-5-3-4-6-16(14)21-17/h7-9,11,19,21H,3-6,10H2,1-2H3
• InChIKey: AKHSGYJLKIVNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: 1,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)imidazole-4-sulfonamide
• Synonyms: 1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.761683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6612492
• LogD (pH = 7.4): 2.6482863
• Log P: 2.665264
• Molar Refractivity: 98.9311 cm^3
• Polarizability: 39.06375 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.53
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3