N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

• ChemBase ID: 3257
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1cc(ccc1C(=O)NC[C@@H](CC)c1cc2cc[nH]c2cc1)S(=O)(=O)N
• Canonical SMILES: CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1
• InChIKey: FSRPBGBMEKDSIJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide
• Synonyms: N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

Database IDs

• PubChem SID: 160966699; 46508485
• PubChem CID: 5496599

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950902
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.575017
• LogD (pH = 7.4): 2.5739503
• Log P: 2.5750308
• Molar Refractivity: 101.7177 cm^3
• Polarizability: 40.5866 Å^3
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.34
• LOG S: -5.06
• Solubility (Water): 3.24e-03 g/l

DETAILS

DrugBank - DB03596

Drug information: experimental