N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

• ChemBase ID: 3585
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C([C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)C)n1ccc2c1cccc2
• Canonical SMILES: C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
• InChIKey: ZFWHOUCRVSOZJE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2S)-2-(indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide
• Synonyms: (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

Database IDs

• PubChem SID: 160967023; 46505986
• PubChem CID: 446277

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3170211
• LogD (pH = 7.4): 2.315955
• Log P: 2.3170352
• Molar Refractivity: 101.545 cm^3
• Polarizability: 40.588696 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -3.96
• Solubility (Water): 4.11e-02 g/l

DETAILS

DrugBank - DB03950

Drug information: experimental