N-{2-chloro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid

• ChemBase ID: 171582
• Molecular Formular: C16H16ClN3O6S2
• Molecular Mass: 445.89774
• Monoisotopic Mass: 445.01690493
• SMILES: c1ccc2c(c1)CC(N2NC(=O)c1ccc(c(c1)S(=O)(=O)NS(=O)(=O)O)Cl)C
• Canonical SMILES: CC1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)NS(=O)(=O)O)Cl)cccc2
• InChI: InChI=1S/C16H16ClN3O6S2/c1-10-8-11-4-2-3-5-14(11)20(10)18-16(21)12-6-7-13(17)15(9-12)27(22,23)19-28(24,25)26/h2-7,9-10,19H,8H2,1H3,(H,18,21)(H,24,25,26)
• InChIKey: SAFINQVOKAXDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-chloro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid
• IUPAC Traditional name: N-{2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid
• Synonyms: N-[[2-Chloro-5-[[(2,3-dihydro-2-methyl-1H-indol-1-yl)amino]carbonyl]phenyl]sulfonyl]sulfamic Acid; (+/-)-4-Chloro-N-[2-(methyl-d3)-1-indolinyl]-3-sulfamoylbenzamide N-Sufate; 3-(Aminosulfonyl)-4-chloro-N-[2,3-dihydro-2-methyl-1H-indol-1-yl]benzamide N-Sulfate; rac Indapamide-N-(sulfonamido) Sulfate

Database IDs

• CAS Number: 1219174-77-2
• PubChem SID: 164227492
• PubChem CID: 46781950

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: -2.4471185
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6853764
• LogD (pH = 7.4): 0.77224326
• Log P: 0.66816336
• Molar Refractivity: 113.7196 cm^3
• Polarizability: 40.81871 Å^3
• Polar Surface Area: 132.88 Å^2