4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

• ChemBase ID: 5114
• Molecular Formular: C16H16ClN3O3S
• Molecular Mass: 365.83454
• Monoisotopic Mass: 365.06009007
• SMILES: O=S(=O)(N)c1cc(ccc1Cl)C(=O)NN1[C@@H](C)Cc2c1cccc2
• Canonical SMILES: C[C@H]1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2
• InChI: InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1
• InChIKey: NDDAHWYSQHTHNT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide
• IUPAC Traditional name: lozol
• Synonyms: 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

Database IDs

• PubChem SID: 99443938; 160968544
• PubChem CID: 12598931

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6393719
• LogD (pH = 7.4): 2.626243
• Log P: 2.6395442
• Molar Refractivity: 103.3134 cm^3
• Polarizability: 35.84909 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -4.03
• Solubility (Water): 3.42e-02 g/l

DETAILS

DrugBank - DB07467

Drug information: experimental