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64795-35-3 molecular structure
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{[(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 and InChIs

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

Cite this record

CBID:128281 http://www.chembase.cn/molecule-128281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(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
IUPAC Traditional name
mesulergine
Synonyms
Mesulergine
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 100.2916 cm3 Polarizability 40.609486 Å3
Polar Surface Area 57.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 11.114285 
H Acceptors H Donor
LogD (pH = 5.5) -0.64484394  LogD (pH = 7.4) 0.8608805 
Log P 1.0848038 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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