4-(3-{ethyl[3-(propane-1-sulfinyl)propyl]amino}-2-hydroxypropoxy)benzonitrile

• ChemBase ID: 125700
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: O=S(CCC)CCCN(CC)CC(O)COc1ccc(C#N)cc1
• Canonical SMILES: CCCS(=O)CCCN(CC(COc1ccc(cc1)C#N)O)CC
• InChI: InChI=1S/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3
• InChIKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{ethyl[3-(propane-1-sulfinyl)propyl]amino}-2-hydroxypropoxy)benzonitrile
• IUPAC Traditional name: almokalant
• Synonyms: Almokalant

Database IDs

• CAS Number: 123955-10-2
• PubChem SID: 162220050
• PubChem CID: 3033962
• CHEMBL: 362103
• Chemspider ID: 2298526
• Unique Ingredient Identifier: I9NG89L275
• Wikipedia Title: Almokalant

CALCULATED PROPERTIES

• Acid pKa: 14.079095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4244245
• LogD (pH = 7.4): 0.34365582
• Log P: 1.0810663
• Molar Refractivity: 99.8118 cm^3
• Polarizability: 38.852436 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true