{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-4-yl]sulfamoyl}dimethylamine

• ChemBase ID: 128281
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: O=S(=O)(N(C)C)N[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
• InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraen-4-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: mesulergine
• Synonyms: Mesulergine

Database IDs

• CAS Number: 64795-35-3
• PubChem SID: 162222589
• PubChem CID: 68848
• CHEMBL: 462903
• Chemspider ID: 62081
• IUPHAR ligand ID: 232
• Unique Ingredient Identifier: SML95FK06I
• Wikipedia Title: Mesulergine

CALCULATED PROPERTIES

• Molar Refractivity: 100.2916 cm^3
• Polarizability: 40.609486 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.114285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64484394
• LogD (pH = 7.4): 0.8608805
• Log P: 1.0848038